ChemSpider 2D Image | N-Methyl-N-sulfanylmethanamine | C2H7NS

N-Methyl-N-sulfanylmethanamine

  • Molecular FormulaC2H7NS
  • Average mass77.149 Da
  • Monoisotopic mass77.029922 Da
  • ChemSpider ID19484358

More details:

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

Methanamine, N-mercapto-N-methyl- [ACD/Index Name]
N-Methyl-N-sulfanylmethanamin [German] [ACD/IUPAC Name]
N-Methyl-N-sulfanylmethanamine [ACD/IUPAC Name]
N-Méthyl-N-sulfanylméthanamine [French] [ACD/IUPAC Name]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 42.9±23.0 °C at 760 mmHg
Vapour Pressure: 384.7±0.1 mmHg at 25°C
Enthalpy of Vaporization: 28.7±3.0 kJ/mol
Flash Point: -20.3±22.6 °C
Index of Refraction: 1.466
Molar Refractivity: 22.9±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.53
ACD/LogD (pH 5.5): 0.72
ACD/BCF (pH 5.5): 2.08
ACD/KOC (pH 5.5): 58.78
ACD/LogD (pH 7.4): 0.72
ACD/BCF (pH 7.4): 2.09
ACD/KOC (pH 7.4): 58.89
Polar Surface Area: 42 Å2
Polarizability: 9.1±0.5 10-24cm3
Surface Tension: 27.2±3.0 dyne/cm
Molar Volume: 82.8±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) =  -0.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  82.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -78.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  78.8  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3.742e+005
       log Kow used: -0.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.90E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.137E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.53  (KowWin est)
  Log Kaw used:  -2.110  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  1.580
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7108
   Biowin2 (Non-Linear Model)     :   0.8714
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0287  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7364  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4835
   Biowin6 (MITI Non-Linear Model):   0.5836
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6769
 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):  1.01E+004 Pa (76.1 mm Hg)
  Log Koa (Koawin est  ): 1.580
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.96E-010 
       Octanol/air (Koa) model:  9.33E-012 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.07E-008 
       Mackay model           :  2.37E-008 
       Octanol/air (Koa) model:  7.47E-010 

 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): 1.72E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  19.78
      Log Koc:  1.296 

 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: -0.53 (estimated)

 Volatilization from Water:
    Henry LC:  0.00019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      3.603  hours
    Half-Life from Model Lake :      112.9  hours   (4.706 days)

 Removal In Wastewater Treatment:
    Total removal:              10.17  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.63  percent
    Total to Air:                8.45  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       17.7            101          1000       
   Water     47.3            360          1000       
   Soil      35              720          1000       
   Sediment  0.0868          3.24e+003    0          
     Persistence Time: 213 hr

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