ChemSpider 2D Image | Benzyl(methyl)nitrosamine | C8H10N2O

Benzyl(methyl)nitrosamine

  • Molecular FormulaC8H10N2O
  • Average mass150.178 Da
  • Monoisotopic mass150.079315 Da
  • ChemSpider ID13054

More details:

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

937-40-6 [RN]
Benzenemethanamine, N-methyl-N-nitroso- [ACD/Index Name]
Benzyl(methyl)nitrosamine
Methyl-benzyl-nitrosoamin [German]
N-BENZYL-N-METHYLNITROSOAMINE
N-methyl-N-benzylnitrosamine
N-Methyl-N-nitroso-1-phenylmethanamin [German] [ACD/IUPAC Name]
N-Methyl-N-nitroso-1-phenylmethanamine [ACD/IUPAC Name]
N-Méthyl-N-nitroso-1-phénylméthanamine [French] [ACD/IUPAC Name]
1-Benzyl-1-methyl-2-oxohydrazine
More...

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

BRN 1841634 [DBID]
CCRIS 1120 [DBID]
H81CGI9K6Z [DBID]
  • Gas Chromatography

    • Retention Index (Kovats):

      1352 (estimated with error: 83) NIST Spectra mainlib_25574

    • Retention Index (Normal Alkane):

      1294.1 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 10 ft; Column type: Packed; Heat rate: 5 K/min; Start T: 100 C; End T: 185 C; Start time: 5 min; CAS no: 937406; Active phase: OV-1; Carrier gas: He; Substrate: Anachrom ABS (35 50-mesh); Data type: Normal alkane RI; Authors: Pensabene, J.W.; Fiddler, W.; Dooley, C.J.; Doerr, R.C.; Wasserman, A.E., Spectral and gas chromatographic characteristics of some N-Nitrosamines, J. Agric. Food Chem., 20(2), 1972, 274-277.) NIST Spectra nist ri
      2126.2 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column length: 10 m; Column type: Packed; Heat rate: 5 K/min; Start T: 100 C; End T: 185 C; Start time: 5 min; CAS no: 937406; Active phase: Carbowax 20M-TPA; Carrier gas: He; Substrate: Supelcoport (100-120 mesh); Data type: Normal alkane RI; Authors: Pensabene, J.W.; Fiddler, W.; Dooley, C.J.; Doerr, R.C.; Wasserman, A.E., Spectral and gas chromatographic characteristics of some N-Nitrosamines, J. Agric. Food Chem., 20(2), 1972, 274-277.) NIST Spectra nist ri

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

Density: 1.0±0.1 g/cm3
Boiling Point: 298.2±19.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 51.7±3.0 kJ/mol
Flash Point: 134.1±21.5 °C
Index of Refraction: 1.528
Molar Refractivity: 44.5±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.46
ACD/LogD (pH 5.5): 1.35
ACD/BCF (pH 5.5): 6.24
ACD/KOC (pH 5.5): 129.13
ACD/LogD (pH 7.4): 1.35
ACD/BCF (pH 7.4): 6.24
ACD/KOC (pH 7.4): 129.13
Polar Surface Area: 33 Å2
Polarizability: 17.7±0.5 10-24cm3
Surface Tension: 38.6±7.0 dyne/cm
Molar Volume: 144.6±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) =  1.07
    Log Kow (Exper. database match) =  1.55
       Exper. Ref:  Singer,GM et al. (1986)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  290.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  47.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00357  (Modified Grain method)
    Subcooled liquid VP: 0.0057 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):  3594
       log Kow used: 1.55 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  4510 mg/L (24 deg C)
        Exper. Ref:  MIRVISH,SS ET AL (1976)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7123.1 mg/L
    Wat Sol (Exper. database match) =  4510.00
       Exper. Ref:  MIRVISH,SS ET AL (1976)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.66E-007  atm-m3/mole
   Group Method:   Incomplete
   Exper Database: 1.20E-05  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.963E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.55  (exp database)
  Log Kaw used:  -3.309  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  4.859
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2797
   Biowin2 (Non-Linear Model)     :   0.3581
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5042  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6544  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0466
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4902
 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):  0.76 Pa (0.0057 mm Hg)
  Log Koa (Koawin est  ): 4.859
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.95E-006 
       Octanol/air (Koa) model:  1.77E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000143 
       Mackay model           :  0.000316 
       Octanol/air (Koa) model:  1.42E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.7961 E-12 cm3/molecule-sec
      Half-Life =     0.723 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.675 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000229 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1610
      Log Koc:  3.207 

 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 = 0.493 (BCF = 3.115)
       log Kow used: 1.55 (expkow database)

 Volatilization from Water:
    Henry LC:  1.2E-005 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      61.04  hours   (2.543 days)
    Half-Life from Model Lake :      768.7  hours   (32.03 days)

 Removal In Wastewater Treatment:
    Total removal:               2.64  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.88  percent
    Total to Air:                0.67  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.32            17.3         1000       
   Water     40.4            900          1000       
   Soil      58.1            1.8e+003     1000       
   Sediment  0.105           8.1e+003     0          
     Persistence Time: 626 hr


 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.07
    Log Kow (Exper. database match) =  1.55
       Exper. Ref:  Singer,GM et al. (1986)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  290.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  47.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00357  (Modified Grain method)
    Subcooled liquid VP: 0.0057 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):  3594
       log Kow used: 1.55 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  4510 mg/L (24 deg C)
        Exper. Ref:  MIRVISH,SS ET AL (1976)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7123.1 mg/L
    Wat Sol (Exper. database match) =  4510.00
       Exper. Ref:  MIRVISH,SS ET AL (1976)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.66E-007  atm-m3/mole
   Group Method:   Incomplete
   Exper Database: 1.20E-05  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.963E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.55  (exp database)
  Log Kaw used:  -3.309  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  4.859
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2797
   Biowin2 (Non-Linear Model)     :   0.3581
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5042  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6544  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0466
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4902
 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):  0.76 Pa (0.0057 mm Hg)
  Log Koa (Koawin est  ): 4.859
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.95E-006 
       Octanol/air (Koa) model:  1.77E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000143 
       Mackay model           :  0.000316 
       Octanol/air (Koa) model:  1.42E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.7961 E-12 cm3/molecule-sec
      Half-Life =     0.723 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.675 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000229 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1610
      Log Koc:  3.207 

 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 = 0.493 (BCF = 3.115)
       log Kow used: 1.55 (expkow database)

 Volatilization from Water:
    Henry LC:  1.2E-005 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      61.04  hours   (2.543 days)
    Half-Life from Model Lake :      768.7  hours   (32.03 days)

 Removal In Wastewater Treatment:
    Total removal:               2.64  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.88  percent
    Total to Air:                0.67  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.32            17.3         1000       
   Water     40.4            900          1000       
   Soil      58.1            1.8e+003     1000       
   Sediment  0.105           8.1e+003     0          
     Persistence Time: 626 hr

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