Diethyl chlorophosphate C4H10ClO3P structure – Flashcards
Flashcard maker : Tyree Bender
| Molecular Formula | C4H10ClO3P |
| Average mass | 172.547 Da |
| Density | 1.2±0.1 g/cm3 |
| Boiling Point | 217.2±0.0 °C at 760 mmHg |
| Flash Point | 61.1±0.0 °C |
| Molar Refractivity | 35.8±0.3 cm3 |
| Polarizability | 14.2±0.5 10-24cm3 |
| Surface Tension | 32.6±3.0 dyne/cm |
| Molar Volume | 142.8±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Experimental Physico-chemical Properties
- Miscellaneous
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | 1.2±0.1 g/cm3 |
| Boiling Point: | 217.2±0.0 °C at 760 mmHg |
| Vapour Pressure: | 0.2±0.4 mmHg at 25°C |
| Enthalpy of Vaporization: | 43.5±3.0 kJ/mol |
| Flash Point: | 61.1±0.0 °C |
| Index of Refraction: | 1.415 |
| Molar Refractivity: | 35.8±0.3 cm3 |
| #H bond acceptors: | 3 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 4 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 1.21 |
| ACD/LogD (pH 5.5): | 1.19 |
| ACD/BCF (pH 5.5): | 4.72 |
| ACD/KOC (pH 5.5): | 105.70 |
| ACD/LogD (pH 7.4): | 1.19 |
| ACD/BCF (pH 7.4): | 4.72 |
| ACD/KOC (pH 7.4): | 105.70 |
| Polar Surface Area: | 45 Å2 |
| Polarizability: | 14.2±0.5 10-24cm3 |
| Surface Tension: | 32.6±3.0 dyne/cm |
| Molar Volume: | 142.8±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) = 0.61 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 203.98 (Adapted Stein & Brown method) Melting Pt (deg C): -12.43 (Mean or Weighted MP) VP(mm Hg,25 deg C): 49.4 (Mean VP of Antoine & Grain methods) BP (exp database): 93.5 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 1.803e+004 log Kow used: 0.61 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 9.814e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Esters (phosphate) Acid Chloride/Halide Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.45E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.221E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.61 (KowWin est) Log Kaw used: -4.227 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 4.837 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6654 Biowin2 (Non-Linear Model) : 0.6361 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8179 (weeks ) Biowin4 (Primary Survey Model) : 3.5988 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2985 Biowin6 (MITI Non-Linear Model): 0.1740 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7289 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): 6.31E+003 Pa (47.3 mm Hg) Log Koa (Koawin est ): 4.837 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.76E-010 Octanol/air (Koa) model: 1.69E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.72E-008 Mackay model : 3.81E-008 Octanol/air (Koa) model: 1.35E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 38.6286 E-12 cm3/molecule-sec Half-Life = 0.277 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.323 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 2.76E-008 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 13.09 Log Koc: 1.117 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 = 0.500 (BCF = 3.162) log Kow used: 0.61 (estimated) Volatilization from Water: Henry LC: 1.45E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 531.7 hours (22.16 days) Half-Life from Model Lake : 5911 hours (246.3 days) Removal In Wastewater Treatment: Total removal: 1.94 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.77 percent Total to Air: 0.08 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.905 6.65 1000 Water 46.2 360 1000 Soil 52.8 720 1000 Sediment 0.0878 3.24e+003 0 Persistence Time: 346 hr
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