ChemSpider 2D Image | N-Methyl-1-(methylthio)-N-nitrosomethanamine | C3H8N2OS

N-Methyl-1-(methylthio)-N-nitrosomethanamine

  • Molecular FormulaC3H8N2OS
  • Average mass120.173 Da
  • Monoisotopic mass120.035736 Da
  • ChemSpider ID131022

More details:

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

Methanamine, N-methyl-1-(methylthio)-N-nitroso- [ACD/Index Name]
N-Methyl-1-(methylsulfanyl)-N-nitrosomethanamin [German] [ACD/IUPAC Name]
N-Methyl-1-(methylsulfanyl)-N-nitrosomethanamine [ACD/IUPAC Name]
N-Méthyl-1-(méthylsulfanyl)-N-nitrosométhanamine [French] [ACD/IUPAC Name]
N-Methyl-1-(methylthio)-N-nitrosomethanamine
53462-55-8 [RN]
METHANAMINE,N-METHYL-1-(METHYLTHIO)-N-NITROSO-

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

Density: 1.1±0.1 g/cm3
Boiling Point: 231.5±23.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 44.9±3.0 kJ/mol
Flash Point: 93.8±22.6 °C
Index of Refraction: 1.510
Molar Refractivity: 31.7±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.01
ACD/LogD (pH 5.5): 0.34
ACD/BCF (pH 5.5): 1.06
ACD/KOC (pH 5.5): 36.35
ACD/LogD (pH 7.4): 0.34
ACD/BCF (pH 7.4): 1.06
ACD/KOC (pH 7.4): 36.35
Polar Surface Area: 58 Å2
Polarizability: 12.6±0.5 10-24cm3
Surface Tension: 38.7±7.0 dyne/cm
Molar Volume: 105.9±7.0 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) =  0.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  234.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  6.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0988  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  9.119e+004
       log Kow used: 0.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.5858e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.03E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.713E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.05  (KowWin est)
  Log Kaw used:  -3.376  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.426
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1659
   Biowin2 (Non-Linear Model)     :   0.1239
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5485  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6928  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2003
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7029
 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):  12.5 Pa (0.094 mm Hg)
  Log Koa (Koawin est  ): 3.426
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.39E-007 
       Octanol/air (Koa) model:  6.55E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.65E-006 
       Mackay model           :  1.91E-005 
       Octanol/air (Koa) model:  5.24E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  71.7780 E-12 cm3/molecule-sec
      Half-Life =     0.149 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.788 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1.39E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  136.2
      Log Koc:  2.134 

 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: 0.05 (estimated)

 Volatilization from Water:
    Henry LC:  1.03E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      63.43  hours   (2.643 days)
    Half-Life from Model Lake :      783.9  hours   (32.66 days)

 Removal In Wastewater Treatment:
    Total removal:               2.42  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  percent
    Total to Air:                0.57  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.415           3.58         1000       
   Water     54.7            900          1000       
   Soil      44.8            1.8e+003     1000       
   Sediment  0.106           8.1e+003     0          
     Persistence Time: 503 hr

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