ChemSpider 2D Image | N-Methyl-1-(3-methylphenyl)-N-nitrosomethanamine | C9H12N2O

N-Methyl-1-(3-methylphenyl)-N-nitrosomethanamine

  • Molecular FormulaC9H12N2O
  • Average mass164.204 Da
  • Monoisotopic mass164.094955 Da
  • ChemSpider ID40189

More details:






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

Benzenemethanamine, N,3-dimethyl-N-nitroso- [ACD/Index Name]
N-Methyl-1-(3-methylphenyl)-N-nitrosomethanamin [German] [ACD/IUPAC Name]
N-Methyl-1-(3-methylphenyl)-N-nitrosomethanamine [ACD/IUPAC Name]
N-Méthyl-1-(3-méthylphényl)-N-nitrosométhanamine [French] [ACD/IUPAC Name]
62783-49-7 [RN]
Benzylamine, N,m-dimethyl-N-nitroso-
methyl[(3-methylphenyl)methyl]nitrosoamine
MFCD01732501
N-(3-methoxybenzyl)-N-methyl-N-nitrosoamine
N-methyl-N-nitroso-(3-methylphenyl)methylamine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 2563 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 313.1±21.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 53.2±3.0 kJ/mol
Flash Point: 143.2±22.1 °C
Index of Refraction: 1.524
Molar Refractivity: 49.0±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.92
ACD/LogD (pH 5.5): 1.80
ACD/BCF (pH 5.5): 13.74
ACD/KOC (pH 5.5): 227.15
ACD/LogD (pH 7.4): 1.80
ACD/BCF (pH 7.4): 13.74
ACD/KOC (pH 7.4): 227.15
Polar Surface Area: 33 Å2
Polarizability: 19.4±0.5 10-24cm3
Surface Tension: 36.0±7.0 dyne/cm
Molar Volume: 159.9±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) =  1.62
    Log Kow (Exper. database match) =  1.96
       Exper. Ref:  Singer,GM et al. (1986)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  305.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  63.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00118  (Modified Grain method)
    Subcooled liquid VP: 0.0027 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):  1387
       log Kow used: 1.96 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2323.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.83E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.838E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.96  (exp database)
  Log Kaw used:  -5.126  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.086
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1996
   Biowin2 (Non-Linear Model)     :   0.1187
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3763  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5608  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0381
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0043
 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):  0.36 Pa (0.0027 mm Hg)
  Log Koa (Koawin est  ): 7.086
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.33E-006 
       Octanol/air (Koa) model:  2.99E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000301 
       Mackay model           :  0.000666 
       Octanol/air (Koa) model:  0.000239 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.7355 E-12 cm3/molecule-sec
      Half-Life =     0.470 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.645 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000484 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2608
      Log Koc:  3.416 

 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 = 0.809 (BCF = 6.445)
       log Kow used: 1.96 (expkow database)

 Volatilization from Water:
    Henry LC:  1.83E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       4101  hours   (170.9 days)
    Half-Life from Model Lake : 4.485E+004  hours   (1869 days)

 Removal In Wastewater Treatment:
    Total removal:               2.22  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.12  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.464           11.3         1000       
   Water     29.9            900          1000       
   Soil      69.5            1.8e+003     1000       
   Sediment  0.11            8.1e+003     0          
     Persistence Time: 887 hr




                    

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