ChemSpider 2D Image | bis(trichloromethyl) disulfide | C2Cl6S2

bis(trichloromethyl) disulfide

  • Molecular FormulaC2Cl6S2
  • Average mass300.869 Da
  • Monoisotopic mass297.757263 Da
  • ChemSpider ID146316

More details:

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

15110-08-4 [RN]
bis(trichloromethyl) disulfide
Disulfide, bis(trichloromethyl) [ACD/Index Name]
Trichlor[(trichlormethyl)disulfanyl]methan [German] [ACD/IUPAC Name]
Trichloro[(trichloromethyl)disulfanyl]methane [ACD/IUPAC Name]
Trichloro[(trichlorométhyl)disulfanyl]méthane [French] [ACD/IUPAC Name]
1820-42-4 [RN]
bis-(trichloro-methyl) disulfide
trichloro-(trichloromethyldisulfanyl)methane

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

5495X6Z2I9 [DBID]
UNII:5495X6Z2I9 [DBID]
UNII-5495X6Z2I9 [DBID]

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

Density: 1.9±0.1 g/cm3
Boiling Point: 185.5±40.0 °C at 760 mmHg
Vapour Pressure: 1.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 40.4±3.0 kJ/mol
Flash Point: 70.8±24.5 °C
Index of Refraction: 1.632
Molar Refractivity: 56.3±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 5.59
ACD/LogD (pH 5.5): 4.98
ACD/BCF (pH 5.5): 3607.76
ACD/KOC (pH 5.5): 12242.35
ACD/LogD (pH 7.4): 4.98
ACD/BCF (pH 7.4): 3607.76
ACD/KOC (pH 7.4): 12242.35
Polar Surface Area: 51 Å2
Polarizability: 22.3±0.5 10-24cm3
Surface Tension: 57.0±3.0 dyne/cm
Molar Volume: 157.9±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) =  4.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  265.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  58.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00603  (Modified Grain method)
    Subcooled liquid VP: 0.0122 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.476
       log Kow used: 4.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.9971 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.32E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.617E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.58  (KowWin est)
  Log Kaw used:  -4.023  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.603
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4319
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.0710  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5031  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0412
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0797
 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):  1.63 Pa (0.0122 mm Hg)
  Log Koa (Koawin est  ): 8.603
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.84E-006 
       Octanol/air (Koa) model:  9.84E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.66E-005 
       Mackay model           :  0.000148 
       Octanol/air (Koa) model:  0.00781 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 225.0000 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.570 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000107 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  725.3
      Log Koc:  2.861 

 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 = 2.830 (BCF = 676.2)
       log Kow used: 4.58 (estimated)

 Volatilization from Water:
    Henry LC:  2.32E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      439.5  hours   (18.31 days)
    Half-Life from Model Lake :       4940  hours   (205.8 days)

 Removal In Wastewater Treatment:
    Total removal:              60.19  percent
    Total biodegradation:        0.55  percent
    Total sludge adsorption:    59.59  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       0.0113          1.14         1000       
   Water     5.51            4.32e+003    1000       
   Soil      84.3            8.64e+003    1000       
   Sediment  10.2            3.89e+004    0          
     Persistence Time: 4.88e+003 hr

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