ChemSpider 2D Image | N-Methyl-N-nitrosoaniline | C7H8N2O

N-Methyl-N-nitrosoaniline

  • Molecular FormulaC7H8N2O
  • Average mass136.151 Da
  • Monoisotopic mass136.063660 Da
  • ChemSpider ID11463

More details:






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

1-methyl-2-oxo-1-phenylhydrazine
210-366-5 [EINECS]
614-00-6 [RN]
Benzenamine, N-methyl-N-nitroso- [ACD/Index Name]
MFCD00045675 [MDL number]
N-Methyl-N-nitrosoanilin [German] [ACD/IUPAC Name]
N-Methyl-N-nitrosoaniline [ACD/IUPAC Name]
N-Méthyl-N-nitrosoaniline [French] [ACD/IUPAC Name]
[614-00-6]
4-16-00-00864 [Beilstein]
More...

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

9SM68I29WQ [DBID]
AI3-01373 [DBID]
BRN 1841401 [DBID]
CCRIS 400 [DBID]
HSDB 5072 [DBID]
NSC 137 [DBID]
NSC137 [DBID]
UNII:9SM68I29WQ [DBID]
UNII-9SM68I29WQ [DBID]
  • Experimental Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Kovats):

      1252 (estimated with error: 83) NIST Spectra mainlib_227857, replib_3409
    • Retention Index (Normal Alkane):

      1210.8 (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: 614006; 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
      1987.1 (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: 614006; 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

Density: 1.1±0.1 g/cm3
Boiling Point: 251.6±13.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 48.9±3.0 kJ/mol
Flash Point: 106.0±19.8 °C
Index of Refraction: 1.534
Molar Refractivity: 39.9±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.60
ACD/LogD (pH 5.5): 1.56
ACD/BCF (pH 5.5): 8.99
ACD/KOC (pH 5.5): 167.69
ACD/LogD (pH 7.4): 1.56
ACD/BCF (pH 7.4): 8.99
ACD/KOC (pH 7.4): 167.69
Polar Surface Area: 33 Å2
Polarizability: 15.8±0.5 10-24cm3
Surface Tension: 39.4±7.0 dyne/cm
Molar Volume: 128.4±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) =  1.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  275.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  36.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0121  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  14.7 deg C
    BP  (exp database):  225 dec deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4607
       log Kow used: 1.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4546.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.83E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.705E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.49  (KowWin est)
  Log Kaw used:  -3.705  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.195
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2863
   Biowin2 (Non-Linear Model)     :   0.4051
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5352  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6747  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1441
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4975
 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):  1.67 Pa (0.0125 mm Hg)
  Log Koa (Koawin est  ): 5.195
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.8E-006 
       Octanol/air (Koa) model:  3.85E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.5E-005 
       Mackay model           :  0.000144 
       Octanol/air (Koa) model:  3.08E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.6813 E-12 cm3/molecule-sec
      Half-Life =     0.782 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.382 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000104 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  198.2
      Log Koc:  2.297 

 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 = 0.450 (BCF = 2.818)
       log Kow used: 1.49 (estimated)

 Volatilization from Water:
    Henry LC:  4.83E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      142.6  hours   (5.943 days)
    Half-Life from Model Lake :       1654  hours   (68.91 days)

 Removal In Wastewater Treatment:
    Total removal:               2.24  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.87  percent
    Total to Air:                0.27  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.25            18.8         1000       
   Water     41.6            900          1000       
   Soil      57              1.8e+003     1000       
   Sediment  0.105           8.1e+003     0          
     Persistence Time: 648 hr




                    

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