ChemSpider 2D Image | Carbon subsulfide | C3S2

Carbon subsulfide

  • Molecular FormulaC3S2
  • Average mass100.162 Da
  • Monoisotopic mass99.944138 Da
  • ChemSpider ID9237470

More details:






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

1,2-Propadiene-1,3-dithione [ACD/Index Name]
1,3-Allendithion [German] [ACD/IUPAC Name]
1,3-Allenedithione [ACD/IUPAC Name]
1,3-Allènedithione [French] [ACD/IUPAC Name]
Allene-1,3-dithione
Carbon subsulfide [Wiki]
Tricarbon disulfide
627-34-9 [RN]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 255.2±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 47.3±3.0 kJ/mol
Flash Point: 108.1±27.3 °C
Index of Refraction: 1.592
Molar Refractivity: 30.7±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.25
ACD/LogD (pH 5.5): 1.10
ACD/BCF (pH 5.5): 4.04
ACD/KOC (pH 5.5): 94.62
ACD/LogD (pH 7.4): 1.10
ACD/BCF (pH 7.4): 4.04
ACD/KOC (pH 7.4): 94.62
Polar Surface Area: 64 Å2
Polarizability: 12.2±0.5 10-24cm3
Surface Tension: 5.7±3.0 dyne/cm
Molar Volume: 90.8±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) =  1.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  -1.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -112.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.98E+003  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  7748
       log Kow used: 1.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14324 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.293E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6999
   Biowin2 (Non-Linear Model)     :   0.8301
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9778  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7032  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4142
   Biowin6 (MITI Non-Linear Model):   0.4096
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8361
 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):  2.6E+005 Pa (1.95E+003 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.15E-011 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.17E-010 
       Mackay model           :  9.23E-010 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 110.0000 E-12 cm3/molecule-sec
      Half-Life =     0.097 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.167 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.015000 E-17 cm3/molecule-sec
      Half-Life =    76.400 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 6.7E-010 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1
      Log Koc:  0.000 

 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 = 0.362 (BCF = 2.304)
       log Kow used: 1.38 (estimated)

 Volatilization from Water:
    Henry LC:  0.0129 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River:      1.067  hours
    Half-Life from Model Lake :      95.55  hours   (3.981 days)

 Removal In Wastewater Treatment:
    Total removal:              92.90  percent
    Total biodegradation:        0.02  percent
    Total sludge adsorption:     0.41  percent
    Total to Air:               92.46  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       4               2.33         1000       
   Water     92.9            360          1000       
   Soil      2.94            720          1000       
   Sediment  0.208           3.24e+003    0          
     Persistence Time: 66.5 hr




                    

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