ChemSpider 2D Image | 4-Methoxy-N-[2-(2-methoxyphenoxy)ethyl]-3-nitrobenzamide | C17H18N2O6

4-Methoxy-N-[2-(2-methoxyphenoxy)ethyl]-3-nitrobenzamide

  • Molecular FormulaC17H18N2O6
  • Average mass346.335 Da
  • Monoisotopic mass346.116486 Da
  • ChemSpider ID1664350

More details:

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

4-Methoxy-N-[2-(2-methoxyphenoxy)ethyl]-3-nitrobenzamid [German] [ACD/IUPAC Name]
4-Methoxy-N-[2-(2-methoxyphenoxy)ethyl]-3-nitrobenzamide [ACD/IUPAC Name]
4-Méthoxy-N-[2-(2-méthoxyphénoxy)éthyl]-3-nitrobenzamide [French] [ACD/IUPAC Name]
Benzamide, 4-methoxy-N-[2-(2-methoxyphenoxy)ethyl]-3-nitro- [ACD/Index Name]
(4-methoxy-3-nitrophenyl)-N-[2-(2-methoxyphenoxy)ethyl]carboxamide
329919-82-6 [RN]
MFCD00372951

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

A2704/0115060 [DBID]
BIM-0037859.P001 [DBID]
CBMicro_038044 [DBID]
EU-0086352 [DBID]
ZINC02873359 [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: 534.2±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.0±3.0 kJ/mol
    Flash Point: 276.9±30.1 °C
    Index of Refraction: 1.575
    Molar Refractivity: 90.7±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 2.54
    ACD/LogD (pH 5.5): 2.37
    ACD/BCF (pH 5.5): 36.93
    ACD/KOC (pH 5.5): 460.87
    ACD/LogD (pH 7.4): 2.37
    ACD/BCF (pH 7.4): 36.93
    ACD/KOC (pH 7.4): 460.86
    Polar Surface Area: 103 Å2
    Polarizability: 35.9±0.5 10-24cm3
    Surface Tension: 47.6±3.0 dyne/cm
    Molar Volume: 274.5±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) =  2.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  516.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  220.42  (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):  23.73
       log Kow used: 2.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.8185 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.86E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.619E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.40  (KowWin est)
  Log Kaw used:  -13.802  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.202
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8835
   Biowin2 (Non-Linear Model)     :   0.9934
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0356  (months      )
   Biowin4 (Primary Survey Model) :   3.6765  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3637
   Biowin6 (MITI Non-Linear Model):   0.0361
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1870
 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  ): 16.202
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.18 
       Octanol/air (Koa) model:  3.91E+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 =  48.6210 E-12 cm3/molecule-sec
      Half-Life =     0.220 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.640 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    :  6236
      Log Koc:  3.795 

 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 = 1.147 (BCF = 14.04)
       log Kow used: 2.40 (estimated)

 Volatilization from Water:
    Henry LC:  3.86E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.823E+012  hours   (1.176E+011 days)
    Half-Life from Model Lake : 3.079E+013  hours   (1.283E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.84  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.74  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       2.9e-007        5.28         1000       
   Water     16              1.44e+003    1000       
   Soil      83.9            2.88e+003    1000       
   Sediment  0.114           1.3e+004     0          
     Persistence Time: 2.28e+003 hr

    Click to predict properties on the Chemicalize site


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