Thiophosgene CCl2S structure

CCl2S structure
Molecular Formula CCl2S
Average mass 114.982 Da
Density 1.6±0.1 g/cm3
Boiling Point 73.0±9.0 °C at 760 mmHg
Flash Point -2.0±18.7 °C
Molar Refractivity 23.7±0.3 cm3
Polarizability 9.4±0.5 10-24cm3
Surface Tension 51.9±3.0 dyne/cm
Molar Volume 72.8±3.0 cm3

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

Density: 1.6±0.1 g/cm3
Boiling Point: 73.0±9.0 °C at 760 mmHg
Vapour Pressure: 126.9±0.1 mmHg at 25°C
Enthalpy of Vaporization: 30.1±3.0 kJ/mol
Flash Point: -2.0±18.7 °C
Index of Refraction: 1.564
Molar Refractivity: 23.7±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.07
ACD/LogD (pH 5.5): 2.17
ACD/BCF (pH 5.5): 26.34
ACD/KOC (pH 5.5): 361.79
ACD/LogD (pH 7.4): 2.17
ACD/BCF (pH 7.4): 26.34
ACD/KOC (pH 7.4): 361.79
Polar Surface Area: 32 Å2
Polarizability: 9.4±0.5 10-24cm3
Surface Tension: 51.9±3.0 dyne/cm
Molar Volume: 72.8±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) = -0.15
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 109.59 (Adapted Stein & Brown method)
Melting Pt (deg C): -41.62 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 116 (Mean VP of Antoine & Grain methods)
MP (exp database): < 25 deg C
BP (exp database): 73 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1.407e+005
log Kow used: -0.15 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 54379 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 5.86E-003 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 1.247E-004 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -0.15 (KowWin est)
Log Kaw used: -0.621 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 0.471
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4700
Biowin2 (Non-Linear Model) : 0.0887
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5987 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4806 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3723
Biowin6 (MITI Non-Linear Model): 0.1119
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.8068
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): 1.51E+004 Pa (113 mm Hg)
Log Koa (Koawin est ): 0.471
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.99E-010 
Octanol/air (Koa) model: 7.26E-013 
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 7.19E-009 
Mackay model : 1.59E-008 
Octanol/air (Koa) model: 5.81E-011 
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 0.0000 E-12 cm3/molecule-sec
Half-Life = -------
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 1.16E-008 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 2.782
Log Koc: 0.444 
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: -0.15 (estimated)
Volatilization from Water:
Henry LC: 0.00586 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.201 hours
Half-Life from Model Lake : 103 hours (4.292 days)
Removal In Wastewater Treatment:
Total removal: 69.97 percent
Total biodegradation: 0.04 percent
Total sludge adsorption: 0.71 percent
Total to Air: 69.22 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 49.8 1e+005 1000 
Water 47.3 900 1000 
Soil 2.85 1.8e+003 1000 
Sediment 0.0914 8.1e+003 0 
Persistence Time: 172 hr

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