ChemSpider 2D Image | N-(methylthio)methanamine | C2H7NS

N-(methylthio)methanamine

  • Molecular FormulaC2H7NS
  • Average mass77.149 Da
  • Monoisotopic mass77.029922 Da
  • ChemSpider ID558368

More details:






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

Methanesulfenamide, N-methyl- [ACD/Index Name]
N-(Methylsulfanyl)methanamin [German] [ACD/IUPAC Name]
N-(Methylsulfanyl)methanamine [ACD/IUPAC Name]
N-(Méthylsulfanyl)méthanamine [French] [ACD/IUPAC Name]
N-(methylthio)methanamine
130412-04-3 [RN]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 74.4±23.0 °C at 760 mmHg
Vapour Pressure: 109.7±0.1 mmHg at 25°C
Enthalpy of Vaporization: 31.6±3.0 kJ/mol
Flash Point: -1.2±22.6 °C
Index of Refraction: 1.456
Molar Refractivity: 22.9±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.69
ACD/LogD (pH 5.5): 0.49
ACD/BCF (pH 5.5): 1.27
ACD/KOC (pH 5.5): 36.82
ACD/LogD (pH 7.4): 0.67
ACD/BCF (pH 7.4): 1.88
ACD/KOC (pH 7.4): 54.65
Polar Surface Area: 37 Å2
Polarizability: 9.1±0.5 10-24cm3
Surface Tension: 25.9±3.0 dyne/cm
Molar Volume: 84.3±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) =  -0.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  89.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -67.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  58  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.932e+005
       log Kow used: -0.19 (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 :   2.61E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.047E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.19  (KowWin est)
  Log Kaw used:  -2.972  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.782
      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):  7.41E+003 Pa (55.6 mm Hg)
  Log Koa (Koawin est  ): 2.782
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.05E-010 
       Octanol/air (Koa) model:  1.49E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.46E-008 
       Mackay model           :  3.24E-008 
       Octanol/air (Koa) model:  1.19E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.3256 E-12 cm3/molecule-sec
      Half-Life =     4.599 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    55.191 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.35E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  32.9
      Log Koc:  1.517 

 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: -0.19 (estimated)

 Volatilization from Water:
    Henry LC:  2.61E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       20.6  hours
    Half-Life from Model Lake :      298.4  hours   (12.43 days)

 Removal In Wastewater Treatment:
    Total removal:               3.24  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.74  percent
    Total to Air:                1.42  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       8.21            110          1000       
   Water     45.8            360          1000       
   Soil      45.9            720          1000       
   Sediment  0.0844          3.24e+003    0          
     Persistence Time: 321 hr




                    

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