ChemSpider 2D Image | 3,4,5-Trimethoxy-N-(2-methyl-5-nitrophenyl)benzamide | C17H18N2O6

3,4,5-Trimethoxy-N-(2-methyl-5-nitrophenyl)benzamide

  • Molecular FormulaC17H18N2O6
  • Average mass346.335 Da
  • Monoisotopic mass346.116486 Da
  • ChemSpider ID644719

More details:

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

3,4,5-Trimethoxy-N-(2-methyl-5-nitrophenyl)benzamid [German] [ACD/IUPAC Name]
3,4,5-Trimethoxy-N-(2-methyl-5-nitrophenyl)benzamide [ACD/IUPAC Name]
3,4,5-Triméthoxy-N-(2-méthyl-5-nitrophényl)benzamide [French] [ACD/IUPAC Name]
Benzamide, 3,4,5-trimethoxy-N-(2-methyl-5-nitrophenyl)- [ACD/Index Name]
3,4,5-Trimethoxy-N-(2-methyl-5-nitro-phenyl)-benzamide
309951-48-2 [RN]
MFCD00834106

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

ZINC00168706 [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: 447.9±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 70.6±3.0 kJ/mol
    Flash Point: 224.7±28.7 °C
    Index of Refraction: 1.603
    Molar Refractivity: 92.2±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.48
    ACD/LogD (pH 5.5): 2.76
    ACD/BCF (pH 5.5): 73.08
    ACD/KOC (pH 5.5): 751.11
    ACD/LogD (pH 7.4): 2.76
    ACD/BCF (pH 7.4): 73.07
    ACD/KOC (pH 7.4): 751.09
    Polar Surface Area: 103 Å2
    Polarizability: 36.6±0.5 10-24cm3
    Surface Tension: 49.0±3.0 dyne/cm
    Molar Volume: 268.4±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) =  2.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  516.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  220.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.43E-011  (Modified Grain method)
    Subcooled liquid VP: 1.03E-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):  12.37
       log Kow used: 2.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.84588 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.10E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.106E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.73  (KowWin est)
  Log Kaw used:  -13.347  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.077
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9382
   Biowin2 (Non-Linear Model)     :   0.9963
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9608  (months      )
   Biowin4 (Primary Survey Model) :   3.6079  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2903
   Biowin6 (MITI Non-Linear Model):   0.0170
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4994
 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):  1.37E-006 Pa (1.03E-008 mm Hg)
  Log Koa (Koawin est  ): 16.077
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.18 
       Octanol/air (Koa) model:  2.93E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.987 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  90.4237 E-12 cm3/molecule-sec
      Half-Life =     0.118 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.419 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.991 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1144
      Log Koc:  3.058 

 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 = 1.403 (BCF = 25.27)
       log Kow used: 2.73 (estimated)

 Volatilization from Water:
    Henry LC:  1.1E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.905E+011  hours   (4.127E+010 days)
    Half-Life from Model Lake : 1.081E+013  hours   (4.502E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               3.95  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.84  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       7.43e-007       2.84         1000       
   Water     12.4            1.44e+003    1000       
   Soil      87.4            2.88e+003    1000       
   Sediment  0.169           1.3e+004     0          
     Persistence Time: 2.54e+003 hr

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