ChemSpider 2D Image | 5-(Benzoylamino)-N,N'-bis(4-methoxyphenyl)isophthalamide | C29H25N3O5

5-(Benzoylamino)-N,N'-bis(4-methoxyphenyl)isophthalamide

  • Molecular FormulaC29H25N3O5
  • Average mass495.526 Da
  • Monoisotopic mass495.179413 Da
  • ChemSpider ID1155487

More details:

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

1,3-Benzenedicarboxamide, 5-(benzoylamino)-N1,N3-bis(4-methoxyphenyl)- [ACD/Index Name]
5-(Benzoylamino)-N,N'-bis(4-méthoxyphényl)isophtalamide [French] [ACD/IUPAC Name]
5-(Benzoylamino)-N,N'-bis(4-methoxyphenyl)isophthalamid [German] [ACD/IUPAC Name]
5-(Benzoylamino)-N,N'-bis(4-methoxyphenyl)isophthalamide [ACD/IUPAC Name]
1,3-benzenedicarboxamide, 5-(benzoylamino)-N,N'-bis(4-methoxyphenyl)-
248925-13-5 [RN]
5-benzamido-1-N,3-N-bis(4-methoxyphenyl)benzene-1,3-dicarboxamide
5-Benzoylamino-N,N'-bis-(4-methoxy-phenyl)-isophthalamide
N,N'-bis(4-methoxyphenyl)-5-[(phenylcarbonyl)amino]benzene-1,3-dicarboxamide

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

BAS 00465298 [DBID]
BIM-0014739.P001 [DBID]
CBMicro_014933 [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: 543.3±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 82.2±3.0 kJ/mol
    Flash Point: 282.4±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: 4.30
    ACD/LogD (pH 5.5): 4.01
    ACD/BCF (pH 5.5): 654.65
    ACD/KOC (pH 5.5): 3608.28
    ACD/LogD (pH 7.4): 4.01
    ACD/BCF (pH 7.4): 654.64
    ACD/KOC (pH 7.4): 3608.24
    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) =  4.28

 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):  0.1707
       log Kow used: 4.28 (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]:  1.314E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.28  (KowWin est)
  Log Kaw used:  -19.847  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.127
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.5340
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8472  (months      )
   Biowin4 (Primary Survey Model) :   3.9082  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1406
   Biowin6 (MITI Non-Linear Model):   0.0108
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9794
 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  ): 24.127
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.28E+008 
       Octanol/air (Koa) model:  3.29E+011 
   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 =  28.1409 E-12 cm3/molecule-sec
      Half-Life =     0.380 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.561 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    :  5.027E+005
      Log Koc:  5.701 

 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 = 2.592 (BCF = 391)
       log Kow used: 4.28 (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:              44.19  percent
    Total biodegradation:        0.43  percent
    Total sludge adsorption:    43.76  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       2.53e-005       9.12         1000       
   Water     8.09            1.44e+003    1000       
   Soil      87.1            2.88e+003    1000       
   Sediment  4.77            1.3e+004     0          
     Persistence Time: 3e+003 hr

    Click to predict properties on the Chemicalize site


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