ChemSpider 2D Image | N-Methyl-N-nitrosobenzamide | C8H8N2O2

N-Methyl-N-nitrosobenzamide

  • Molecular FormulaC8H8N2O2
  • Average mass164.161 Da
  • Monoisotopic mass164.058578 Da
  • ChemSpider ID40479

More details:

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

N-Methyl-N-nitrosobenzamide [ACD/IUPAC Name]
63412-06-6 [RN]
Benzoic acid, 1-methyl-2-oxohydrazide [ACD/Index Name]
N-Methyl-N-nitrosobenzamid [German] [ACD/IUPAC Name]
N-Méthyl-N-nitrosobenzamide [French] [ACD/IUPAC Name]
4-09-00-00943 [Beilstein]
Benzamide, N-methyl-N-nitroso-
MFCD01741334
MNB

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

BRN 2254366 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 241.3±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 47.8±3.0 kJ/mol
Flash Point: 99.7±22.6 °C
Index of Refraction: 1.552
Molar Refractivity: 45.4±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.21
ACD/LogD (pH 5.5): 1.60
ACD/BCF (pH 5.5): 9.61
ACD/KOC (pH 5.5): 175.82
ACD/LogD (pH 7.4): 1.60
ACD/BCF (pH 7.4): 9.61
ACD/KOC (pH 7.4): 175.82
Polar Surface Area: 50 Å2
Polarizability: 18.0±0.5 10-24cm3
Surface Tension: 44.2±7.0 dyne/cm
Molar Volume: 142.0±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) =  0.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  267.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  71.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00387  (Modified Grain method)
    Subcooled liquid VP: 0.0107 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):  1.534e+004
       log Kow used: 0.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4302.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.01E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.449E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.74  (KowWin est)
  Log Kaw used:  -7.610  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.350
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7975
   Biowin2 (Non-Linear Model)     :   0.9225
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8584  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6158  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2653
   Biowin6 (MITI Non-Linear Model):   0.1689
 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):  1.43 Pa (0.0107 mm Hg)
  Log Koa (Koawin est  ): 8.350
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.1E-006 
       Octanol/air (Koa) model:  5.5E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.59E-005 
       Mackay model           :  0.000168 
       Octanol/air (Koa) model:  0.00438 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.3351 E-12 cm3/molecule-sec
      Half-Life =     4.581 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    54.967 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000122 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  228.2
      Log Koc:  2.358 

 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: 0.74 (estimated)

 Volatilization from Water:
    Henry LC:  6.01E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.248E+006  hours   (5.201E+004 days)
    Half-Life from Model Lake : 1.362E+007  hours   (5.674E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0137          110          1000       
   Water     36.4            360          1000       
   Soil      63.6            720          1000       
   Sediment  0.07            3.24e+003    0          
     Persistence Time: 596 hr

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