CHEMICAL AND PHYSICAL PROPERTIES
| Color/Form | Fine white powder |
|---|---|
| Odor | Odorless |
| Melting Point | 120.5-121.6 °C |
| Solubility | Solubilities (g/L): acetone 250; dichloromethane >500; ethyl acetate 130; hexane 1.0; methanol 260; octanol 140; toluene 130 |
| Density | 1.16 at 21 °C |
| Vapor Pressure | 2.0X10-4 mPa at 20 °C; 4.6X10-4 mPa at 25 °C /SRC: 3.5X10-9 mm Hg at 25 °C/ |
| LogP | log Kow = 3.2 |
| pH | pH 4.71 at 25 °C |
| Other Experimental Properties | White solid; odorless; MP: 120.5-121.6 °C; density: 1.16X10+3 kg/cu m at 24 °C; solubility in water: 200 mg/L at 20 °C; VP: 4.6X10-7 Pa /SRC: 3.45X10-9 mm Hg/ at 25 °C; log Kow = 3.2 at 25 °C; pH 4.9 at 25 °C /Technical/ |
SAFETY INFORMATION
| Signal word | Warning |
|---|---|
| Pictogram(s) |
 Exclamation Mark Irritant GHS07  Health Hazard GHS08  Environment GHS09 |
| GHS Hazard Statements |
H317:Sensitisation, Skin H319:Serious eye damage/eye irritation H335:Specific target organ toxicity, single exposure;Respiratory tract irritation H410:Hazardous to the aquatic environment, long-term hazard |
| Precautionary Statement Codes |
P273:Avoid release to the environment. P280:Wear protective gloves/protective clothing/eye protection/face protection. P301+P312:IF SWALLOWED: call a POISON CENTER or doctor/physician IF you feel unwell. P302+P352:IF ON SKIN: wash with plenty of soap and water. P308+P313:IF exposed or concerned: Get medical advice/attention. |
COMPUTED DESCRIPTORS
| Molecular Weight | 400.5 g/mol |
|---|---|
| XLogP3 | 4.6 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 6 |
| Exact Mass | 400.23620751 g/mol |
| Monoisotopic Mass | 400.23620751 g/mol |
| Topological Polar Surface Area | 59.1 Ų |
| Heavy Atom Count | 29 |
| Formal Charge | 0 |
| Complexity | 652 |
| 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 | 1 |
| Compound Is Canonicalized | Yes |
PRODUCT INTRODUCTION
description
Pinoxaden is a pyrazolooxadiazepine that is 7-oxo-1,2,4,5-tetrahydro-7H-pyrazolo[1,2-d][1,4,5]oxadiazepin which is substituted at positions 8 and 9 by 2,6-diethyl-4-methylphenyl and pivaloyloxy groups, respectively. A pro-herbicide (by hydrolysis of the pivalate ester to give the corresponding enol), it is used for control of grass weeds in cereal crops. It has a role as a xenobiotic, an environmental contaminant, an agrochemical, an EC 6.4.1.2 (acetyl-CoA carboxylase) inhibitor and a proherbicide. It is a pivalate ester and a pyrazolooxadiazepine. It is functionally related to a pinoxaden acid.