ChemSpider 2D Image | N-[4-(Benzyloxy)phenyl]-4-methoxy-3-nitrobenzamide | C21H18N2O5

N-[4-(Benzyloxy)phenyl]-4-methoxy-3-nitrobenzamide

  • Molecular FormulaC21H18N2O5
  • Average mass378.378 Da
  • Monoisotopic mass378.121582 Da
  • ChemSpider ID1026436

More details:

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

Benzamide, 4-methoxy-3-nitro-N-[4-(phenylmethoxy)phenyl]- [ACD/Index Name]
N-[4-(Benzyloxy)phenyl]-4-methoxy-3-nitrobenzamid [German] [ACD/IUPAC Name]
N-[4-(Benzyloxy)phenyl]-4-methoxy-3-nitrobenzamide [ACD/IUPAC Name]
N-[4-(Benzyloxy)phényl]-4-méthoxy-3-nitrobenzamide [French] [ACD/IUPAC Name]
(4-methoxy-3-nitrophenyl)-N-[4-(phenylmethoxy)phenyl]carboxamide
333350-13-3 [RN]
4-methoxy-3-nitro-N-(4-phenylmethoxyphenyl)benzamide
AC1LOEKP
AGN-PC-0K2684
CHEMBL1595412
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/11493440 [DBID]
MLS000324462 [DBID]
SMR000164271 [DBID]
ZINC00994119 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.3±0.1 g/cm3
    Boiling Point: 513.6±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.5±3.0 kJ/mol
    Flash Point: 264.4±30.1 °C
    Index of Refraction: 1.649
    Molar Refractivity: 105.2±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 4.12
    ACD/LogD (pH 5.5): 4.14
    ACD/BCF (pH 5.5): 828.42
    ACD/KOC (pH 5.5): 4270.55
    ACD/LogD (pH 7.4): 4.14
    ACD/BCF (pH 7.4): 828.35
    ACD/KOC (pH 7.4): 4270.21
    Polar Surface Area: 93 Å2
    Polarizability: 41.7±0.5 10-24cm3
    Surface Tension: 55.3±3.0 dyne/cm
    Molar Volume: 288.9±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) =  4.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  565.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  243.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.49E-012  (Modified Grain method)
    Subcooled liquid VP: 5.76E-010 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):  0.3038
       log Kow used: 4.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.024181 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.36E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.081E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.39  (KowWin est)
  Log Kaw used:  -13.255  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.645
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8644
   Biowin2 (Non-Linear Model)     :   0.9839
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0450  (months      )
   Biowin4 (Primary Survey Model) :   3.5580  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0407
   Biowin6 (MITI Non-Linear Model):   0.0026
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6037
 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):  7.68E-008 Pa (5.76E-010 mm Hg)
  Log Koa (Koawin est  ): 17.645
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  39.1 
       Octanol/air (Koa) model:  1.08E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  25.0712 E-12 cm3/molecule-sec
      Half-Life =     0.427 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.119 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8711
      Log Koc:  3.940 

 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 = 2.678 (BCF = 476.6)
       log Kow used: 4.39 (estimated)

 Volatilization from Water:
    Henry LC:  1.36E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.374E+011  hours   (3.489E+010 days)
    Half-Life from Model Lake : 9.136E+012  hours   (3.806E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              50.14  percent
    Total biodegradation:        0.48  percent
    Total sludge adsorption:    49.66  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       1.53e-005       10.2         1000       
   Water     7.9             1.44e+003    1000       
   Soil      86.1            2.88e+003    1000       
   Sediment  6.03            1.3e+004     0          
     Persistence Time: 3.04e+003 hr

    Click to predict properties on the Chemicalize site


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