ChemSpider 2D Image | N,N'-Bis(3-ethylphenyl)isophthalamide | C24H24N2O2

N,N'-Bis(3-ethylphenyl)isophthalamide

  • Molecular FormulaC24H24N2O2
  • Average mass372.460 Da
  • Monoisotopic mass372.183777 Da
  • ChemSpider ID865676

More details:

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

1,3-Benzenedicarboxamide, N1,N3-bis(3-ethylphenyl)- [ACD/Index Name]
N,N'-Bis(3-éthylphényl)isophtalamide [French] [ACD/IUPAC Name]
N,N'-Bis(3-ethylphenyl)isophthalamid [German] [ACD/IUPAC Name]
N,N'-Bis(3-ethylphenyl)isophthalamide [ACD/IUPAC Name]
1,3-BENZENEDICARBOXAMIDE, N,N'-BIS(3-ETHYLPHENYL)-
1-N,3-N-bis(3-ethylphenyl)benzene-1,3-dicarboxamide
485402-10-6 [RN]
AC1LJJCF
AGN-PC-0JZ75P
AKOS003300319
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/41926702 [DBID]
ZINC00657106 [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: 436.7±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 69.3±3.0 kJ/mol
    Flash Point: 114.3±28.9 °C
    Index of Refraction: 1.653
    Molar Refractivity: 114.5±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 5.28
    ACD/LogD (pH 5.5): 4.71
    ACD/BCF (pH 5.5): 2248.07
    ACD/KOC (pH 5.5): 8726.13
    ACD/LogD (pH 7.4): 4.71
    ACD/BCF (pH 7.4): 2248.06
    ACD/KOC (pH 7.4): 8726.09
    Polar Surface Area: 58 Å2
    Polarizability: 45.4±0.5 10-24cm3
    Surface Tension: 51.9±3.0 dyne/cm
    Molar Volume: 312.8±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) =  5.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  616.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  267.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.86E-014  (Modified Grain method)
    Subcooled liquid VP: 2.67E-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):  0.09387
       log Kow used: 5.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00099608 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.42E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.059E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.48  (KowWin est)
  Log Kaw used:  -10.414  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.894
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0999
   Biowin2 (Non-Linear Model)     :   0.9860
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1179  (months      )
   Biowin4 (Primary Survey Model) :   3.5842  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1547
   Biowin6 (MITI Non-Linear Model):   0.0054
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8475
 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):  3.56E-009 Pa (2.67E-011 mm Hg)
  Log Koa (Koawin est  ): 15.894
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  843 
       Octanol/air (Koa) model:  1.92E+003 
   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 =  65.5292 E-12 cm3/molecule-sec
      Half-Life =     0.163 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.959 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    :  4.669E+004
      Log Koc:  4.669 

 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 = 3.522 (BCF = 3329)
       log Kow used: 5.48 (estimated)

 Volatilization from Water:
    Henry LC:  9.42E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   1.2E+009  hours   (4.998E+007 days)
    Half-Life from Model Lake : 1.309E+010  hours   (5.452E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              88.02  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    87.28  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       0.0396          3.92         1000       
   Water     5.05            1.44e+003    1000       
   Soil      53.2            2.88e+003    1000       
   Sediment  41.7            1.3e+004     0          
     Persistence Time: 3.25e+003 hr

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