ChemSpider 2D Image | 3-(Benzoylamino)-N-[4-(benzoylamino)-2,5-dimethoxyphenyl]benzamide | C29H25N3O5

3-(Benzoylamino)-N-[4-(benzoylamino)-2,5-dimethoxyphenyl]benzamide

  • Molecular FormulaC29H25N3O5
  • Average mass495.526 Da
  • Monoisotopic mass495.179413 Da
  • ChemSpider ID3117028

More details:

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

3-(Benzoylamino)-N-[4-(benzoylamino)-2,5-dimethoxyphenyl]benzamid [German] [ACD/IUPAC Name]
3-(Benzoylamino)-N-[4-(benzoylamino)-2,5-dimethoxyphenyl]benzamide [ACD/IUPAC Name]
3-(Benzoylamino)-N-[4-(benzoylamino)-2,5-diméthoxyphényl]benzamide [French] [ACD/IUPAC Name]
Benzamide, 3-(benzoylamino)-N-[4-(benzoylamino)-2,5-dimethoxyphenyl]- [ACD/Index Name]
3-benzamido-N-(4-benzamido-2,5-dimethoxyphenyl)benzamide
3-Benzoylamino-N-(4-benzoylamino-2,5-dimethoxy-phenyl)-benzamide
600126-15-6 [RN]
MFCD03639267
N-[2,5-dimethoxy-4-(phenylcarbonylamino)phenyl][3-(phenylcarbonylamino)phenyl]carboxamide
N-{2,5-dimethoxy-4-[(phenylcarbonyl)amino]phenyl}-3-[(phenylcarbonyl)amino]benzamide

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 522.0±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 79.5±3.0 kJ/mol
    Flash Point: 269.5±30.1 °C
    Index of Refraction: 1.692
    Molar Refractivity: 143.3±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 3
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 3.71
    ACD/LogD (pH 5.5): 3.78
    ACD/BCF (pH 5.5): 436.35
    ACD/KOC (pH 5.5): 2698.66
    ACD/LogD (pH 7.4): 3.78
    ACD/BCF (pH 7.4): 436.50
    ACD/KOC (pH 7.4): 2699.57
    Polar Surface Area: 106 Å2
    Polarizability: 56.8±0.5 10-24cm3
    Surface Tension: 59.6±3.0 dyne/cm
    Molar Volume: 374.1±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) =  3.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  809.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  349.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.44E-020  (Modified Grain method)
    Subcooled liquid VP: 1.76E-016 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):  1.565
       log Kow used: 3.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.3674e-005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.48E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.433E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.15  (KowWin est)
  Log Kaw used:  -19.847  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.997
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.6621
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8692  (months      )
   Biowin4 (Primary Survey Model) :   3.9131  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1406
   Biowin6 (MITI Non-Linear Model):   0.0108
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7612
 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):  2.35E-014 Pa (1.76E-016 mm Hg)
  Log Koa (Koawin est  ): 22.997
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.28E+008 
       Octanol/air (Koa) model:  2.44E+010 
   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 =  72.4118 E-12 cm3/molecule-sec
      Half-Life =     0.148 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.773 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    :  5.239E+005
      Log Koc:  5.719 

 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 = 1.724 (BCF = 53.03)
       log Kow used: 3.15 (estimated)

 Volatilization from Water:
    Henry LC:  3.48E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.745E+018  hours   (1.56E+017 days)
    Half-Life from Model Lake : 4.086E+019  hours   (1.702E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               7.19  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.05  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       2.78e-005       3.54         1000       
   Water     10.1            1.44e+003    1000       
   Soil      89.5            2.88e+003    1000       
   Sediment  0.363           1.3e+004     0          
     Persistence Time: 2.74e+003 hr

    Click to predict properties on the Chemicalize site


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