Chlorpyriphos-methyl C7H7Cl3NO3PS structure – Flashcards
Flashcard maker : Pat Coker
Contents
| Molecular Formula | C7H7Cl3NO3PS |
| Average mass | 322.533 Da |
| Density | 1.6±0.1 g/cm3 |
| Boiling Point | 347.3±52.0 °C at 760 mmHg |
| Flash Point | 163.8±30.7 °C |
| Molar Refractivity | 68.0±0.3 cm3 |
| Polarizability | 26.9±0.5 10-24cm3 |
| Surface Tension | 56.4±3.0 dyne/cm |
| Molar Volume | 203.8±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Experimental Physico-chemical Properties
- Miscellaneous
- Gas Chromatography
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | 1.6±0.1 g/cm3 |
| Boiling Point: | 347.3±52.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±0.7 mmHg at 25°C |
| Enthalpy of Vaporization: | 56.8±3.0 kJ/mol |
| Flash Point: | 163.8±30.7 °C |
| Index of Refraction: | 1.582 |
| Molar Refractivity: | 68.0±0.3 cm3 |
| #H bond acceptors: | 4 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 4 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 3.71 |
| ACD/LogD (pH 5.5): | 4.16 |
| ACD/BCF (pH 5.5): | 862.13 |
| ACD/KOC (pH 5.5): | 4394.25 |
| ACD/LogD (pH 7.4): | 4.16 |
| ACD/BCF (pH 7.4): | 862.13 |
| ACD/KOC (pH 7.4): | 4394.25 |
| Polar Surface Area: | 82 Å2 |
| Polarizability: | 26.9±0.5 10-24cm3 |
| Surface Tension: | 56.4±3.0 dyne/cm |
| Molar Volume: | 203.8±3.0 cm3 |
Predicted data is generated using the US Environmental Protection Agency’s EPISuite™
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 3.68 Log Kow (Exper. database match) = 4.31 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 354.22 (Adapted Stein & Brown method) Melting Pt (deg C): 84.08 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.19E-005 (Modified Grain method) MP (exp database): 43 deg C VP (exp database): 4.20E-05 mm Hg at 25 deg C Subcooled liquid VP: 6.33E-005 mm Hg (25 deg C, exp database VP ) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 1.887 log Kow used: 4.31 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 4.76 mg/L (20 deg C) Exper. Ref: CHIOU,CT ET AL. (1977) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 120.13 mg/L Wat Sol (Exper. database match) = 4.76 Exper. Ref: CHIOU,CT ET AL. (1977) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Esters (phosphate) Nearest analog analysis: pesticides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.43E-006 atm-m3/mole Group Method: Incomplete Exper Database: 3.75E-06 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.617E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.31 (exp database) Log Kaw used: -3.814 (exp database) Log Koa (KOAWIN v1.10 estimate): 8.124 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2061 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8062 (months ) Biowin4 (Primary Survey Model) : 3.3330 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0986 Biowin6 (MITI Non-Linear Model): 0.0013 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5428 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.00844 Pa (6.33E-005 mm Hg) Log Koa (Koawin est ): 8.124 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000355 Octanol/air (Koa) model: 3.27E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0127 Mackay model : 0.0276 Octanol/air (Koa) model: 0.00261 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 58.6153 E-12 cm3/molecule-sec Half-Life = 0.182 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.190 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0202 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2008 Log Koc: 3.303 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.619 (BCF = 415.6) log Kow used: 4.31 (expkow database) Volatilization from Water: Henry LC: 3.75E-006 atm-m3/mole (Henry experimental database) Half-Life from Model River: 282.2 hours (11.76 days) Half-Life from Model Lake : 3229 hours (134.6 days) Removal In Wastewater Treatment: Total removal: 45.89 percent Total biodegradation: 0.44 percent Total sludge adsorption: 45.33 percent Total to Air: 0.11 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.116 4.38 1000 Water 12.4 1.44e+003 1000 Soil 79.7 2.88e+003 1000 Sediment 7.83 1.3e+004 0 Persistence Time: 1.73e+003 hr
Click to predict properties on the Chemicalize site
