127277-53-6,Prohexadione-calcium-Product Center-Changzhou Extraordinary Pharmatech co.,LTD-

Product Catalog

Rapid Product Index

Recommended Products

Friend Links

www.exportbureau.com

Your Location：Home>Product Center >> Pesticide API and intermediates >> Prohexadione-calcium

< >

Name:	Prohexadione-calcium
CAS No:	127277-53-6

PRODUCT DESCRIPTION

【Name】: Cyclohexanecarboxylicacid, 3,5-dioxo-4-(1-oxopropyl)-, ion(1-), calcium, calcium salt (2:1:1)

【Iupac name】: calcium 1-(4-carboxy-2,6-dioxocyclohexylidene)propan-1-olate

【CAS Registry number】: 127277-53-6

【Synonyms】: Cyclohexanecarboxylicacid, 3,5-dioxo-4-(1-oxopropyl)-, ion(1-), calcium, calcium salt (1:1) (9CI)
A1699DF
Apogee
BAS 125
BAS 125W
BX 112
Ca-prohexadione
Regalis
Viviful

【Molecular Formula】: C₁₀H₁₁O₅.1/2Ca.1/2Ca (Products with the same molecular formula)

【Molecular Weight】: 462.46

【Inchi】: InChI=1/2C10H11O5.Ca/c2*1-2-6(11)9-7(12)3-5(10(14)15)4-8(9)13;/h2*5H,2-4H2,1H3,(H,14,15);/q2*-1;+2

【Canonical SMILES】: CCC(=C1C(=O)CC(CC1=O)C(=O)O)[O-].CCC(=C1C(=O)CC(CC1=O)C(=O)O)[O-].[Ca+2]

【MOL File】
127277-53-6.mol

Chemical and Physical Properties

【Appearance】: white cystalline powders

【Density】: g/cm³

【Melting Point】: >360 deg C

【Boiling Point】: 433 °C at 760 mmHg

【Vapour】: 1.53E-09mmHg at 25°C

【Flash Point】: 229.8 °C

【Solubilities】: Solubility (mg/L at 20 deg C): 1.11 in methanol; 0.038 in acetone
In water, 174 mg/L at 20 deg C

【Color/Form】: Fine white powder
Yellow powder /Technical grade/
Pale yellow brown colored fine powder

【Storage temp】: 0-6°C

【Computed Properties】: Molecular Weight:462.46068 [g/mol]
Molecular Formula:C₂₀H₂₂CaO₁₀
H-Bond Donor:2
H-Bond Acceptor:10
Rotatable Bond Count:4
Tautomer Count:36
Exact Mass:462.083888
MonoIsotopic Mass:462.083888
Topological Polar Surface Area:189
Heavy Atom Count:31
Formal Charge:0
Complexity:333
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:0
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:3

Safety and Handling

【Safety】: Low toxicity by ingestion, skin contact, and inhalation. When heated to decomposition it emits acrid smoke and irritating vapors.

【Formulations/Preparations】: Suspension concentrate, water-dispersible granules.
Trade names: Apogee, Baseline, Regalis
Technical is >89%.
The active substance shall have a minimum purity of 890 g/kg technical product.

【Specification】

The Prohexadione calcium with the cas number 127277-53-6. It is also called calcium 1-(4-carboxy-2,6-dioxocyclohexylidene)propan-1-olate, which is also it's IUPAC name, and it's system Names are calcium bis(3,5-dioxo-4-propanoylcyclohexanecarboxylate) and Cyclohexanecarboxylic acid, 3,5-dioxo-4-(1-oxopropyl)-, ion(1-), calcium, calcium salt. It's status: modified ISO 1750 (published). And it is better stored at 0-6°C.

Physical properties about Prohexadione calcium are: (1)ACD/LogP: -0.55 ; (2)# of Rule of 5 Violations: 0 ; (3)ACD/LogD (pH 5.5): -3 ; (4)ACD/LogD (pH 7.4): -5 ; (5)ACD/BCF (pH 5.5): 1 ; (6)ACD/BCF (pH 7.4): 1 ; (7)ACD/KOC (pH 5.5): 1 ; (8)ACD/KOC (pH 7.4): 1 ; (9)#H bond acceptors: 5 ; (10)#H bond donors: 1 ; (11)#Freely Rotating Bonds: 3 ; (12)Polar Surface Area: 88.51 Å² ; (13)Flash Point: 243.1 °C ; (14)Enthalpy of Vaporization: 78.32 kJ/mol ; (15)Boiling Point: 454.9 °C at 760 mmHg ; (16)Vapour Pressure: 1.53E-09 mmHg at 25°C

Uses of Prohexadione calcium: This substance is a derivative of prohexadione and it is mainly used as plant growth regulators. It is mainly used for growth regulation on rice, wheat and barley, grow grass, with significantly lodging-resistance and stunted performance. Prohexadione calcium (PC) inhibits the same enzyme (3ß-hydroxyalase) as trinexapac-ethyl and may selectively suppress annual bluegrass. Field experiments were conducted by spraying Prohexadione calcium's influence on physiological characteristics and yield of peanut. Results show that Prohexadione calcium can significantly increase peanut leaf thickness and chlorophyll content, promoting the photosynthetic function; Improving activity of Protective enzyme such as SOD, POD and CAT protect enzymes and etc in leaves, Prohexadione calcium can control the overground part trophosome growth, increasing fruit weight, economic coefficient and pod yield effect. Results can be showed that Prohexadione calcium effect is better than paclobutrazol in many cases.

You can still convert the following datas into molecular structure :
(1).SMILES:[Ca+2].O=C(C1C(=O)CC(C([O-])=O)CC1=O)CC.[O-]C(=O)C1CC(=O)C(C(=O)CC)C(=O)C1
(2).InChI:InChI=1/2C10H12O5.Ca/c2*1-2-6(11)9-7(12)3-5(10(14)15)4-8(9)13;/h2*5,9H,2-4H2,1H3,(H,14,15);/q;;+2/p-2

Toxic information ofProhexadione calcium can be showed as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Source
mouse	LD50	oral	> 5gm/kg (5000mg/kg)	Agrochemcicals Japan. Vol. (66), Pg. 15, 1995.
rat	LC50	inhalation	> 4210ug/m³ (4.21mg/m³)	Agrochemcicals Japan. Vol. (66), Pg. 15, 1995.
rat	LD50	oral	> 5gm/kg (5000mg/kg)	Agrochemcicals Japan. Vol. (66), Pg. 15, 1995.
rat	LD50	skin	> 2gm/kg (2000mg/kg)	Agrochemcicals Japan. Vol. (66), Pg. 15, 1995.

【Octanol/Water Partition Coefficient】: log Kow = -2.90

【Disposal Methods】: SRP: The most favorable course of action is to use an alternative chemical product with less inherent propensity for occupational exposure or environmental contamination. Recycle any unused portion of the material for its approved use or return it to the manufacturer or supplier. Ultimate disposal of the chemical must consider: the material's impact on air quality; potential migration in soil or water; effects on animal, aquatic, and plant life; and conformance with environmental and public health regulations.

Biomedical Effects and Toxicity

【Biomedical Effects and Toxicity】: In a metabolism study in rats, prohexadione calcium was rapidly absorbed with highest tissue/carcass concentrations obtained within 30 minutes; however, absorption became saturated at the highest dose. The test material did not accumulate in the tissues. For low dose animals, renal excretion was the primary route of elimination. At the high dose, fecal excretion became the primary route of elimination. The primary excreta (both urine and feces) metabolite was identified as the free acid.

Environmental Fate and Exposure Potential

【Environmental Fate/Exposure Summary】: TERRESTRIAL FATE: Based on a classification scheme(1), an estimated Koc value of 0.63(SRC), determined from a log Kow of -2.90(2) and a regression-derived equation(3), indicates that prohexadione calcium is expected to have very high mobility in soil(SRC). Based on the estimated pKa's for the organic portion of this compound of 3.24 and 4.63(5), this compound is expected to exist primarily in the dissociated form in the environment and therefore volatilization from moist soil surfaces is not expected to be an important fate process(SRC). Prohexadione calcium is not expected to volatilize from dry soil surfaces since it is a salt and will be nonvolatile(SRC). Prohexadione calcium is not expected to persist in the environment based on laboratory studies; the major route of dissipation is oxidative mineralization to carbon dioxide in soil(4).
AQUATIC FATE: Based on a classification scheme(1), an estimated Koc value of 0.63(SRC), determined from a log Kow of -2.90(2) and a regression-derived equation(3), indicates that prohexadione calcium is not expected to adsorb to suspended solids and sediment(SRC). Based on the estimated pKa's for the organic portion of this compound of 3.24 and 4.63(5), this compound is expected to exist in the dissociated form in the environment and therefore volatilization from water surfaces is not expected to be an important fate process(SRC). Bioconcentration is not expected to be a significant fate for prohexadione calcium due to its ionic character(SRC). Prohexadione calcium is not expected to persist in the environment based on laboratory studies(4); however, specific biodegradation data in water were not available(SRC).
TERRESTRIAL FATE: According to a model of gas/particle partitioning of semivolatile organic compounds in the atmosphere(1), prohexadione calcium will exist solely in the particulate phase in the ambient atmosphere, since it is a salt and will be nonvolatile(SRC). Particulate-phase prohexadione calcium will be removed from the atmosphere by wet and dry deposition(SRC).

Product Catalog

Pharmaceutical API

Pharmaceutical API intermediates

>> Niraparib

>> Alectinib

>> Eribulin

>> Osimertinib

>> Sacubitril （Valsartan）

>> Tenofovir

>> Sofosbuvir

>> Ticagrelor

>> Ezetimibe

>> Enpagliflozin

>> 6-Ethylchenodeoxycholic acid

>> Palbociclib

>> Aprepitant

>> Ledipasvir

>> Entecavir

>> Bortezomib

Pharmaceutical intermediates

Fine chemicals(new)

Ketone products

Acids Compound

Vitamin products

Benzyl、 chloride、 product

Pesticide API and intermediates

Plant extracts

Custom synthesis