ChemSpider 2D Image | Perchloromethyl mercaptan | CCl4S

Perchloromethyl mercaptan

  • Molecular FormulaCCl4S
  • Average mass185.888 Da
  • Monoisotopic mass183.847488 Da
  • ChemSpider ID11176

More details:






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

(Trichloromethyl)sulfenyl chloride
594-42-3 [RN]
Methanesulfenyl chloride, 1,1,1-trichloro- [ACD/Index Name]
Perchloromethanethiol
Perchloromethyl mercaptan [Wiki]
perchloromethylmercaptan
Trichlor(chlorsulfanyl)methan [German] [ACD/IUPAC Name]
Trichloro(chlorosulfanyl)methane [ACD/IUPAC Name]
Trichloro(chlorosulfanyl)méthane [French] [ACD/IUPAC Name]
Trichloromethane sulfenyl chloride
More...

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

332895_ALDRICH [DBID]
BRN 0506034 [DBID]
HSDB 6052 [DBID]
HSDB 886 [DBID]
NSC 66404 [DBID]
NSC66404 [DBID]
RCRA waste no. P118 [DBID]
RCRA waste number P118 [DBID]
UN1670 [DBID]

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

Density: 1.8±0.1 g/cm3
Boiling Point: 151.2±30.0 °C at 760 mmHg
Vapour Pressure: 4.7±0.3 mmHg at 25°C
Enthalpy of Vaporization: 37.2±3.0 kJ/mol
Flash Point: 53.1±21.7 °C
Index of Refraction: 1.564
Molar Refractivity: 34.0±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.81
ACD/LogD (pH 5.5): 3.30
ACD/BCF (pH 5.5): 190.62
ACD/KOC (pH 5.5): 1491.95
ACD/LogD (pH 7.4): 3.30
ACD/BCF (pH 7.4): 190.62
ACD/KOC (pH 7.4): 1491.95
Polar Surface Area: 25 Å2
Polarizability: 13.5±0.5 10-24cm3
Surface Tension: 45.4±3.0 dyne/cm
Molar Volume: 104.6±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) =  3.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  145.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -22.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.5  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  147.5 deg C
    VP  (exp database):  3.00E+00 mm Hg at 20 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  56.32
       log Kow used: 3.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1654.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.41E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.954E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.47  (KowWin est)
  Log Kaw used:  -2.006  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.476
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1410
   Biowin2 (Non-Linear Model)     :   0.0010
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0567  (months      )
   Biowin4 (Primary Survey Model) :   3.1243  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2300
   Biowin6 (MITI Non-Linear Model):   0.0126
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4579
 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):  400 Pa (3 mm Hg)
  Log Koa (Koawin est  ): 5.476
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.5E-009 
       Octanol/air (Koa) model:  7.35E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.71E-007 
       Mackay model           :  6E-007 
       Octanol/air (Koa) model:  5.88E-006 

 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): 4.35E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  96.63
      Log Koc:  1.985 

 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 = 1.970 (BCF = 93.34)
       log Kow used: 3.47 (estimated)

 Volatilization from Water:
    Henry LC:  0.000241 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      4.703  hours
    Half-Life from Model Lake :      165.6  hours   (6.901 days)

 Removal In Wastewater Treatment:
    Total removal:              20.87  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:    11.60  percent
    Total to Air:                9.11  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.81            1e+005       1000       
   Water     9.55            1.44e+003    1000       
   Soil      85.9            2.88e+003    1000       
   Sediment  0.762           1.3e+004     0          
     Persistence Time: 1.37e+003 hr




                    

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