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ChemSpider 2D Image | Dimethylcarbamothioic chloride | C3H6ClNS

Dimethylcarbamothioic chloride

  • Molecular FormulaC3H6ClNS
  • Average mass123.604 Da
  • Monoisotopic mass122.990944 Da
  • ChemSpider ID25932

More details:

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

16420-13-6 [RN]
240-468-5 [EINECS]
Carbamothioic chloride, dimethyl- [ACD/Index Name]
Chlorure de diméthylcarbamothioïque [French] [ACD/IUPAC Name]
Dimethylcarbamothiochlorid [German] [ACD/IUPAC Name]
Dimethylcarbamothioic chloride [ACD/IUPAC Name]
Dimethylthiocarbamoyl chloride
MFCD00004919 [MDL number]
(chloromethanethioyl)dimethylamine
(dimethylamino)methanethioyl chloride
More...

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

135895_ALDRICH [DBID]
41667_FLUKA [DBID]
ZINC02018437 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 287.4±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.7±3.0 kJ/mol
Flash Point: 98.3±0.0 °C
Index of Refraction: 1.538
Molar Refractivity: 31.8±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.85
ACD/LogD (pH 5.5): 1.14
ACD/BCF (pH 5.5): 4.36
ACD/KOC (pH 5.5): 99.80
ACD/LogD (pH 7.4): 1.14
ACD/BCF (pH 7.4): 4.36
ACD/KOC (pH 7.4): 99.80
Polar Surface Area: 35 Å2
Polarizability: 12.6±0.5 10-24cm3
Surface Tension: 44.2±3.0 dyne/cm
Molar Volume: 101.7±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) =  -0.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  139.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -20.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.16  (Modified Grain method)
    MP  (exp database):  42.5 deg C
    Subcooled liquid VP: 5.99 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):  2.089e+005
       log Kow used: -0.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  65286 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.24E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.239E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.39  (KowWin est)
  Log Kaw used:  -3.473  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.083
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7875
   Biowin2 (Non-Linear Model)     :   0.8901
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6986  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7742  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4730
   Biowin6 (MITI Non-Linear Model):   0.3193
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0944
 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):  799 Pa (5.99 mm Hg)
  Log Koa (Koawin est  ): 3.083
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.76E-009 
       Octanol/air (Koa) model:  2.97E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.36E-007 
       Mackay model           :  3.01E-007 
       Octanol/air (Koa) model:  2.38E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.5296 E-12 cm3/molecule-sec
      Half-Life =     4.228 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    50.740 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.18E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.788
      Log Koc:  0.680 

 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: -0.39 (estimated)

 Volatilization from Water:
    Henry LC:  8.24E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      80.13  hours   (3.339 days)
    Half-Life from Model Lake :      967.4  hours   (40.31 days)

 Removal In Wastewater Treatment:
    Total removal:               2.30  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  percent
    Total to Air:                0.46  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       4.37            101          1000       
   Water     53.2            900          1000       
   Soil      42.4            1.8e+003     1000       
   Sediment  0.102           8.1e+003     0          
     Persistence Time: 543 hr


 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -0.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  139.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -20.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.16  (Modified Grain method)
    MP  (exp database):  42.5 deg C
    Subcooled liquid VP: 5.99 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):  2.089e+005
       log Kow used: -0.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  65286 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.24E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.239E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.39  (KowWin est)
  Log Kaw used:  -3.473  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.083
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7875
   Biowin2 (Non-Linear Model)     :   0.8901
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6986  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7742  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4730
   Biowin6 (MITI Non-Linear Model):   0.3193
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0944
 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):  799 Pa (5.99 mm Hg)
  Log Koa (Koawin est  ): 3.083
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.76E-009 
       Octanol/air (Koa) model:  2.97E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.36E-007 
       Mackay model           :  3.01E-007 
       Octanol/air (Koa) model:  2.38E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.5296 E-12 cm3/molecule-sec
      Half-Life =     4.228 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    50.740 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.18E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.788
      Log Koc:  0.680 

 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: -0.39 (estimated)

 Volatilization from Water:
    Henry LC:  8.24E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      80.13  hours   (3.339 days)
    Half-Life from Model Lake :      967.4  hours   (40.31 days)

 Removal In Wastewater Treatment:
    Total removal:               2.30  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  percent
    Total to Air:                0.46  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       4.37            101          1000       
   Water     53.2            900          1000       
   Soil      42.4            1.8e+003     1000       
   Sediment  0.102           8.1e+003     0          
     Persistence Time: 543 hr


 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -0.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  139.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -20.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.16  (Modified Grain method)
    MP  (exp database):  42.5 deg C
    Subcooled liquid VP: 5.99 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):  2.089e+005
       log Kow used: -0.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  65286 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.24E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.239E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.39  (KowWin est)
  Log Kaw used:  -3.473  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.083
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7875
   Biowin2 (Non-Linear Model)     :   0.8901
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6986  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7742  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4730
   Biowin6 (MITI Non-Linear Model):   0.3193
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0944
 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):  799 Pa (5.99 mm Hg)
  Log Koa (Koawin est  ): 3.083
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.76E-009 
       Octanol/air (Koa) model:  2.97E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.36E-007 
       Mackay model           :  3.01E-007 
       Octanol/air (Koa) model:  2.38E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.5296 E-12 cm3/molecule-sec
      Half-Life =     4.228 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    50.740 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.18E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.788
      Log Koc:  0.680 

 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: -0.39 (estimated)

 Volatilization from Water:
    Henry LC:  8.24E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      80.13  hours   (3.339 days)
    Half-Life from Model Lake :      967.4  hours   (40.31 days)

 Removal In Wastewater Treatment:
    Total removal:               2.30  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  percent
    Total to Air:                0.46  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       4.37            101          1000       
   Water     53.2            900          1000       
   Soil      42.4            1.8e+003     1000       
   Sediment  0.102           8.1e+003     0          
     Persistence Time: 543 hr

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