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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