ChemSpider 2D Image | MFCD00090607 | C24H24N2O4

MFCD00090607

  • Molecular FormulaC24H24N2O4
  • Average mass404.458 Da
  • Monoisotopic mass404.173615 Da
  • ChemSpider ID260590

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

1,3-Benzenedicarboxamide, N1,N3-bis(4-ethoxyphenyl)- [ACD/Index Name]
MFCD00090607
N,N'-bis(4-ethoxyphenyl)benzene-1,3-dicarboxamide
N,N'-Bis(4-éthoxyphényl)isophtalamide [French] [ACD/IUPAC Name]
N,N'-Bis(4-ethoxyphenyl)isophthalamid [German] [ACD/IUPAC Name]
N,N'-Bis(4-ethoxyphenyl)isophthalamide [ACD/IUPAC Name]
N1,N3-bis(4-ethoxyphenyl)isophthalamide
1,3-benzenedicarboxamide, N,N'-bis(4-ethoxyphenyl)-
195195-82-5 [RN]
1-N,3-N-bis(4-ethoxyphenyl)benzene-1,3-dicarboxamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC164473 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 476.2±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 74.0±3.0 kJ/mol
    Flash Point: 241.8±27.3 °C
    Index of Refraction: 1.639
    Molar Refractivity: 118.0±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 4.26
    ACD/LogD (pH 5.5): 3.98
    ACD/BCF (pH 5.5): 620.65
    ACD/KOC (pH 5.5): 3473.14
    ACD/LogD (pH 7.4): 3.98
    ACD/BCF (pH 7.4): 620.64
    ACD/KOC (pH 7.4): 3473.08
    Polar Surface Area: 77 Å2
    Polarizability: 46.8±0.5 10-24cm3
    Surface Tension: 51.6±3.0 dyne/cm
    Molar Volume: 328.2±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) =  4.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  640.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  278.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.84E-015  (Modified Grain method)
    Subcooled liquid VP: 6.19E-012 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):  0.3732
       log Kow used: 4.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0026917 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.71E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.403E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.55  (KowWin est)
  Log Kaw used:  -12.955  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.505
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2391
   Biowin2 (Non-Linear Model)     :   0.9992
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0807  (months      )
   Biowin4 (Primary Survey Model) :   3.8293  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3508
   Biowin6 (MITI Non-Linear Model):   0.0836
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1960
 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):  8.25E-010 Pa (6.19E-012 mm Hg)
  Log Koa (Koawin est  ): 17.505
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.63E+003 
       Octanol/air (Koa) model:  7.85E+004 
   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 =  36.4654 E-12 cm3/molecule-sec
      Half-Life =     0.293 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.520 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    :  8217
      Log Koc:  3.915 

 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 = 2.804 (BCF = 637)
       log Kow used: 4.55 (estimated)

 Volatilization from Water:
    Henry LC:  2.71E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.345E+011  hours   (1.81E+010 days)
    Half-Life from Model Lake :  4.74E+012  hours   (1.975E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              58.63  percent
    Total biodegradation:        0.54  percent
    Total sludge adsorption:    58.09  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       0.00328         7.04         1000       
   Water     7.64            1.44e+003    1000       
   Soil      83.9            2.88e+003    1000       
   Sediment  8.47            1.3e+004     0          
     Persistence Time: 3.08e+003 hr

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