ChemSpider 2D Image | N-[4-(Benzyloxy)phenyl]-3,5-dinitrobenzamide | C20H15N3O6

N-[4-(Benzyloxy)phenyl]-3,5-dinitrobenzamide

  • Molecular FormulaC20H15N3O6
  • Average mass393.350 Da
  • Monoisotopic mass393.096100 Da
  • ChemSpider ID2531204

More details:

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

Benzamide, 3,5-dinitro-N-[4-(phenylmethoxy)phenyl]- [ACD/Index Name]
N-[4-(Benzyloxy)phenyl]-3,5-dinitrobenzamid [German] [ACD/IUPAC Name]
N-[4-(Benzyloxy)phenyl]-3,5-dinitrobenzamide [ACD/IUPAC Name]
N-[4-(Benzyloxy)phényl]-3,5-dinitrobenzamide [French] [ACD/IUPAC Name]
299954-72-6 [RN]
3,5-dinitro-N-(4-phenylmethoxyphenyl)benzamide
N-(4-(benzyloxy)phenyl)-3,5-dinitrobenzamide

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

Density: 1.4±0.1 g/cm3
Boiling Point: 514.0±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: 264.6±30.1 °C
Index of Refraction: 1.684
Molar Refractivity: 105.1±0.3 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.98
ACD/LogD (pH 5.5): 3.67
ACD/BCF (pH 5.5): 362.04
ACD/KOC (pH 5.5): 2361.35
ACD/LogD (pH 7.4): 3.67
ACD/BCF (pH 7.4): 361.98
ACD/KOC (pH 7.4): 2360.96
Polar Surface Area: 130 Å2
Polarizability: 41.7±0.5 10-24cm3
Surface Tension: 65.3±3.0 dyne/cm
Molar Volume: 276.7±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) =  4.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  597.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  258.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.41E-013  (Modified Grain method)
    Subcooled liquid VP: 8.49E-011 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):  0.4123
       log Kow used: 4.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.021484 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.08E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.025E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.12  (KowWin est)
  Log Kaw used:  -14.430  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.550
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4203
   Biowin2 (Non-Linear Model)     :   0.2983
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9004  (months      )
   Biowin4 (Primary Survey Model) :   3.3509  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4685
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9162
 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):  1.13E-008 Pa (8.49E-011 mm Hg)
  Log Koa (Koawin est  ): 18.550
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  265 
       Octanol/air (Koa) model:  8.71E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.7979 E-12 cm3/molecule-sec
      Half-Life =     0.491 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.888 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.383E+004
      Log Koc:  4.141 

 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 = 2.475 (BCF = 298.9)
       log Kow used: 4.12 (estimated)

 Volatilization from Water:
    Henry LC:  9.08E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.279E+013  hours   (5.329E+011 days)
    Half-Life from Model Lake : 1.395E+014  hours   (5.813E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              35.83  percent
    Total biodegradation:        0.37  percent
    Total sludge adsorption:    35.46  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       7.73e-006       11.8         1000       
   Water     8.33            1.44e+003    1000       
   Soil      88.3            2.88e+003    1000       
   Sediment  3.34            1.3e+004     0          
     Persistence Time: 2.96e+003 hr

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