ChemSpider 2D Image | MFCD00814722 | C16H16N2O4

MFCD00814722

  • Molecular FormulaC16H16N2O4
  • Average mass300.309 Da
  • Monoisotopic mass300.110992 Da
  • ChemSpider ID620030

More details:

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

Benzamide, N-[(2-methoxyphenyl)methyl]-2-methyl-3-nitro- [ACD/Index Name]
MFCD00814722
N-(2-Methoxybenzyl)-2-methyl-3-nitrobenzamid [German] [ACD/IUPAC Name]
N-(2-Methoxybenzyl)-2-methyl-3-nitrobenzamide [ACD/IUPAC Name]
N-(2-Méthoxybenzyl)-2-méthyl-3-nitrobenzamide [French] [ACD/IUPAC Name]
329941-30-2 [RN]
N-(2-Methoxy-benzyl)-2-methyl-3-nitro-benzamide
N-[(2-methoxyphenyl)methyl](2-methyl-3-nitrophenyl)carboxamide
N-[(2-methoxyphenyl)methyl]-2-methyl-3-nitrobenzamide

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

BIM-0018929.P001 [DBID]
CBMicro_018969 [DBID]
ZINC00102213 [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: 462.7±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 72.4±3.0 kJ/mol
    Flash Point: 233.7±28.7 °C
    Index of Refraction: 1.595
    Molar Refractivity: 82.4±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.23
    ACD/LogD (pH 5.5): 3.16
    ACD/BCF (pH 5.5): 149.00
    ACD/KOC (pH 5.5): 1250.79
    ACD/LogD (pH 7.4): 3.16
    ACD/BCF (pH 7.4): 149.00
    ACD/KOC (pH 7.4): 1250.78
    Polar Surface Area: 84 Å2
    Polarizability: 32.7±0.5 10-24cm3
    Surface Tension: 49.2±3.0 dyne/cm
    Molar Volume: 242.6±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) =  3.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  481.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  203.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.06E-009  (Modified Grain method)
    Subcooled liquid VP: 8.26E-008 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):  6.758
       log Kow used: 3.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.9817 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.01E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.198E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.36  (KowWin est)
  Log Kaw used:  -11.384  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.744
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6963
   Biowin2 (Non-Linear Model)     :   0.8522
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1787  (months      )
   Biowin4 (Primary Survey Model) :   3.5201  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0033
   Biowin6 (MITI Non-Linear Model):   0.0050
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8945
 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):  1.1E-005 Pa (8.26E-008 mm Hg)
  Log Koa (Koawin est  ): 14.744
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.272 
       Octanol/air (Koa) model:  136 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.908 
       Mackay model           :  0.956 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  37.0737 E-12 cm3/molecule-sec
      Half-Life =     0.289 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.462 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.932 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4258
      Log Koc:  3.629 

 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 = 1.885 (BCF = 76.81)
       log Kow used: 3.36 (estimated)

 Volatilization from Water:
    Henry LC:  1.01E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.005E+010  hours   (4.186E+008 days)
    Half-Life from Model Lake : 1.096E+011  hours   (4.566E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              10.22  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:    10.06  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       7.63e-006       6.92         1000       
   Water     9.49            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  0.574           1.3e+004     0          
     Persistence Time: 2.8e+003 hr

    Click to predict properties on the Chemicalize site


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