ChemSpider 2D Image | (~2~H_3_)Methanethiol | CHD3S

(2H3)Methanethiol

  • Molecular FormulaCHD3S
  • Average mass51.126 Da
  • Monoisotopic mass51.022202 Da
  • ChemSpider ID122551
  • Non-standard isotope - Non-standard isotope


More details:






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

(2H3)Methanethiol [ACD/IUPAC Name]
(2H3)Méthanethiol [French] [ACD/IUPAC Name]
(2H3)Methanthiol [German] [ACD/IUPAC Name]
Methane-d3-thiol [ACD/Index Name]
7175-74-8 [RN]
Methane-d3-thiol
Methanethiol, C-d3

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

Density: 0.8±0.1 g/cm3
Boiling Point: -1.4±3.0 °C at 760 mmHg
Vapour Pressure: 1901.1±0.0 mmHg at 25°C
Enthalpy of Vaporization: 23.8±3.0 kJ/mol
Flash Point: -49.0±19.5 °C
Index of Refraction: 1.408
Molar Refractivity: 14.6±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.72
ACD/LogD (pH 5.5): 0.99
ACD/BCF (pH 5.5): 3.33
ACD/KOC (pH 5.5): 82.25
ACD/LogD (pH 7.4): 0.99
ACD/BCF (pH 7.4): 3.32
ACD/KOC (pH 7.4): 82.08
Polar Surface Area: 39 Å2
Polarizability: 5.8±0.5 10-24cm3
Surface Tension: 19.3±3.0 dyne/cm
Molar Volume: 59.1±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) =  0.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  32.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -115.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.51E+003  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -123 deg C
    BP  (exp database):  5.9 deg C
    VP  (exp database):  1.51E+03 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.918e+004
       log Kow used: 0.78 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1.54e+004 mg/L (25 deg C)
        Exper. Ref:  HINE,J & MOOKERJEE,PK (1975)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  16708 mg/L
    Wat Sol (Exper. database match) =  15400.00
       Exper. Ref:  HINE,J & MOOKERJEE,PK (1975)

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Thiols(mercaptans)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.61E-003  atm-m3/mole
   Group Method:   2.81E-003  atm-m3/mole
   Exper Database: 3.12E-03  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.648E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.78  (KowWin est)
  Log Kaw used:  -0.894  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  1.674
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7246
   Biowin2 (Non-Linear Model)     :   0.9110
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0929  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7783  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5694
   Biowin6 (MITI Non-Linear Model):   0.7607
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7565
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  2.01E+005 Pa (1.51E+003 mm Hg)
  Log Koa (Koawin est  ): 1.674
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.49E-011 
       Octanol/air (Koa) model:  1.16E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.38E-010 
       Mackay model           :  1.19E-009 
       Octanol/air (Koa) model:  9.27E-010 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  33.5608 E-12 cm3/molecule-sec
      Half-Life =     0.319 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.824 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 8.65E-010 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  14.3
      Log Koc:  1.155 

 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: 0.78 (estimated)

 Volatilization from Water:
    Henry LC:  0.00312 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:     0.8379  hours   (50.27 min)
    Half-Life from Model Lake :      67.29  hours   (2.804 days)

 Removal In Wastewater Treatment:
    Total removal:              55.94  percent
    Total biodegradation:        0.05  percent
    Total sludge adsorption:     0.94  percent
    Total to Air:               54.95  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       9.81            7.8          1000       
   Water     78.4            360          1000       
   Soil      11.6            720          1000       
   Sediment  0.152           3.24e+003    0          
     Persistence Time: 82.6 hr




                    

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