ChemSpider 2D Image | [Methyl(nitroso)amino]methyl benzoate | C9H10N2O3

[Methyl(nitroso)amino]methyl benzoate

  • Molecular FormulaC9H10N2O3
  • Average mass194.187 Da
  • Monoisotopic mass194.069138 Da
  • ChemSpider ID110773

More details:

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

[Methyl(nitroso)amino]methyl benzoate [ACD/IUPAC Name]
[Methyl(nitroso)amino]methyl-benzoat [German] [ACD/IUPAC Name]
Benzoate de [méthyl(nitroso)amino]méthyle [French] [ACD/IUPAC Name]
Methanol, 1-(methylnitrosoamino)-, benzoate (ester) [ACD/Index Name]
1-(N-methyl-N-nitrosamino)methyl benzoate
57629-98-8 [RN]
Methanol, (methylnitrosoamino)-, (11β,16α)-
NNMBZ

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

Density: 1.2±0.1 g/cm3
Boiling Point: 378.1±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 62.6±3.0 kJ/mol
Flash Point: 182.5±23.2 °C
Index of Refraction: 1.537
Molar Refractivity: 51.4±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.48
ACD/LogD (pH 5.5): 1.18
ACD/BCF (pH 5.5): 4.66
ACD/KOC (pH 5.5): 104.74
ACD/LogD (pH 7.4): 1.18
ACD/BCF (pH 7.4): 4.66
ACD/KOC (pH 7.4): 104.74
Polar Surface Area: 59 Å2
Polarizability: 20.4±0.5 10-24cm3
Surface Tension: 43.9±7.0 dyne/cm
Molar Volume: 164.7±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) =  1.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  335.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  87.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000147  (Modified Grain method)
    Subcooled liquid VP: 0.000579 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):  2421
       log Kow used: 1.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  46224 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.93E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.551E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.51  (KowWin est)
  Log Kaw used:  -6.103  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.613
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4329
   Biowin2 (Non-Linear Model)     :   0.9464
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5471  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8199  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3645
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6954
 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):  0.0772 Pa (0.000579 mm Hg)
  Log Koa (Koawin est  ): 7.613
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.89E-005 
       Octanol/air (Koa) model:  1.01E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0014 
       Mackay model           :  0.0031 
       Octanol/air (Koa) model:  0.000805 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.7930 E-12 cm3/molecule-sec
      Half-Life =     0.677 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.127 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00225 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  444.7
      Log Koc:  2.648 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.773E-001  L/mol-sec
  Kb Half-Life at pH 8:      28.926  days   
  Kb Half-Life at pH 7:     289.256  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.460 (BCF = 2.884)
       log Kow used: 1.51 (estimated)

 Volatilization from Water:
    Henry LC:  1.93E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.228E+004  hours   (1761 days)
    Half-Life from Model Lake : 4.613E+005  hours   (1.922E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.98  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.88  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       0.182           16.3         1000       
   Water     34.3            900          1000       
   Soil      65.5            1.8e+003     1000       
   Sediment  0.0871          8.1e+003     0          
     Persistence Time: 1.05e+003 hr

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