ChemSpider 2D Image | MFCD00714941 | C8H8N2O3

MFCD00714941

  • Molecular FormulaC8H8N2O3
  • Average mass180.161 Da
  • Monoisotopic mass180.053497 Da
  • ChemSpider ID192645

More details:

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

Benzamide, N-methyl-3-nitro- [ACD/Index Name]
MFCD00714941
N-Methyl-3-nitrobenzamid [German] [ACD/IUPAC Name]
N-Methyl-3-nitrobenzamide [ACD/IUPAC Name]
N-Méthyl-3-nitrobenzamide [French] [ACD/IUPAC Name]
[3400-26-8] [RN]
3400-26-8 [RN]
AN-3124
N-methyl(3-nitrophenyl)carboxamide
N-Methyl-3-nitro-benzamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00622763 [DBID]
CCRIS 4693 [DBID]
NSC7097 [DBID]
ZINC00305091 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 357.2±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 60.3±3.0 kJ/mol
    Flash Point: 169.9±23.2 °C
    Index of Refraction: 1.569
    Molar Refractivity: 46.4±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 0.77
    ACD/LogD (pH 5.5): 0.86
    ACD/BCF (pH 5.5): 2.64
    ACD/KOC (pH 5.5): 69.81
    ACD/LogD (pH 7.4): 0.86
    ACD/BCF (pH 7.4): 2.64
    ACD/KOC (pH 7.4): 69.81
    Polar Surface Area: 75 Å2
    Polarizability: 18.4±0.5 10-24cm3
    Surface Tension: 49.6±3.0 dyne/cm
    Molar Volume: 141.6±3.0 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) =  1.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  361.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  138.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5E-006  (Modified Grain method)
    Subcooled liquid VP: 6.98E-005 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):  3003
       log Kow used: 1.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8125 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.92E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.947E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.02  (KowWin est)
  Log Kaw used:  -9.105  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.125
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5669
   Biowin2 (Non-Linear Model)     :   0.6532
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5772  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6849  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1485
   Biowin6 (MITI Non-Linear Model):   0.0243
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4071
 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):  0.00931 Pa (6.98E-005 mm Hg)
  Log Koa (Koawin est  ): 10.125
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000322 
       Octanol/air (Koa) model:  0.00327 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0115 
       Mackay model           :  0.0251 
       Octanol/air (Koa) model:  0.208 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.2797 E-12 cm3/molecule-sec
      Half-Life =     1.703 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.439 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0183 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  86.32
      Log Koc:  1.936 

 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 = 0.087 (BCF = 1.221)
       log Kow used: 1.02 (estimated)

 Volatilization from Water:
    Henry LC:  1.92E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.093E+007  hours   (1.705E+006 days)
    Half-Life from Model Lake : 4.465E+008  hours   (1.86E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       0.000251        40.9         1000       
   Water     40.4            900          1000       
   Soil      59.5            1.8e+003     1000       
   Sediment  0.0857          8.1e+003     0          
     Persistence Time: 1.06e+003 hr

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