methyl phosphorochloridate C2H6ClO3P structure

C2H6ClO3P structure
Molecular Formula C2H6ClO3P
Average mass 144.494 Da
Density 1.3±0.1 g/cm3
Boiling Point 162.7±9.0 °C at 760 mmHg
Flash Point -3.6±26.4 °C
Molar Refractivity 26.5±0.3 cm3
Polarizability 10.5±0.5 10-24cm3
Surface Tension 32.2±3.0 dyne/cm
Molar Volume 109.8±3.0 cm3

Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 162.7±9.0 °C at 760 mmHg
Vapour Pressure: 2.8±0.3 mmHg at 25°C
Enthalpy of Vaporization: 38.3±3.0 kJ/mol
Flash Point: -3.6±26.4 °C
Index of Refraction: 1.398
Molar Refractivity: 26.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.15
ACD/LogD (pH 5.5): 0.26
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 32.95
ACD/LogD (pH 7.4): 0.26
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 32.95
Polar Surface Area: 45 Å2
Polarizability: 10.5±0.5 10-24cm3
Surface Tension: 32.2±3.0 dyne/cm
Molar Volume: 109.8±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) = -0.37
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 162.71 (Adapted Stein & Brown method)
Melting Pt (deg C): -35.75 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.21 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1.667e+005
log Kow used: -0.37 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1e+006 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 : 8.24E-007 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 2.521E-006 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -0.37 (KowWin est)
Log Kaw used: -4.473 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.103
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6788
Biowin2 (Non-Linear Model) : 0.7225
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8799 (weeks )
Biowin4 (Primary Survey Model) : 3.6393 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2831
Biowin6 (MITI Non-Linear Model): 0.1670
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.6769
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): 268 Pa (2.01 mm Hg)
Log Koa (Koawin est ): 4.103
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.12E-008 
Octanol/air (Koa) model: 3.11E-009 
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 4.04E-007 
Mackay model : 8.96E-007 
Octanol/air (Koa) model: 2.49E-007 
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 5.5760 E-12 cm3/molecule-sec
Half-Life = 1.918 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 23.019 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 6.5E-007 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 3.848
Log Koc: 0.585 
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: -0.37 (estimated)
Volatilization from Water:
Henry LC: 8.24E-007 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 855.3 hours (35.64 days)
Half-Life from Model Lake : 9432 hours (393 days)
Removal In Wastewater Treatment:
Total removal: 1.89 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.76 percent
Total to Air: 0.05 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 3.41 46 1000 
Water 45.6 360 1000 
Soil 50.9 720 1000 
Sediment 0.0837 3.24e+003 0 
Persistence Time: 374 hr

Click to predict properties on the Chemicalize site

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