ChemSpider 2D Image | Thiophosgene | CCl2S

Thiophosgene

  • Molecular FormulaCCl2S
  • Average mass114.982 Da
  • Monoisotopic mass113.909775 Da
  • ChemSpider ID9645

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1633495 [Beilstein]
207-341-6 [EINECS]
463-71-8 [RN]
Carbonothioic dichloride [ACD/Index Name]
Carbonothioyl dichloride [ACD/IUPAC Name]
Carbonothioyldichlorid [German] [ACD/IUPAC Name]
CSCl2 [Formula]
Dichlorure de carbonothioyle [French] [ACD/IUPAC Name]
dichlorure thiocarbonyl
MFCD00004918 [MDL number]
More...

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

067FQP576P [DBID]
115150_ALDRICH [DBID]
89030_FLUKA [DBID]
BRN 1633495 [DBID]
HSDB 861 [DBID]
UN2474 [DBID]
UNII:067FQP576P [DBID]
UNII-067FQP576P [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

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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