ChemSpider 2D Image | MFCD01115661 | C26H28N2O2

MFCD01115661

  • Molecular FormulaC26H28N2O2
  • Average mass400.513 Da
  • Monoisotopic mass400.215088 Da
  • ChemSpider ID868567

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

1,3-Benzenedicarboxamide, N1,N3-bis(2-ethyl-6-methylphenyl)- [ACD/Index Name]
MFCD01115661
N,N'-bis(2-ethyl-6-methylphenyl)benzene-1,3-dicarboxamide
N,N'-Bis(2-éthyl-6-méthylphényl)isophtalamide [French] [ACD/IUPAC Name]
N,N'-Bis(2-ethyl-6-methylphenyl)isophthalamid [German] [ACD/IUPAC Name]
N,N'-Bis(2-ethyl-6-methylphenyl)isophthalamide [ACD/IUPAC Name]
N,N'-Bis-(2-ethyl-6-methyl-phenyl)-isophthalamide
1,3-benzenedicarboxamide, N,N'-bis(2-ethyl-6-methylphenyl)-
1-N,3-N-bis(2-ethyl-6-methylphenyl)benzene-1,3-dicarboxamide
328262-24-4 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/37071162 [DBID]
BAS 00624558 [DBID]
NCGC00099322-01 [DBID]
ZINC00663196 [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: 454.0±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 71.4±3.0 kJ/mol
    Flash Point: 107.8±28.9 °C
    Index of Refraction: 1.638
    Molar Refractivity: 124.2±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 6.20
    ACD/LogD (pH 5.5): 4.75
    ACD/BCF (pH 5.5): 2417.04
    ACD/KOC (pH 5.5): 9190.75
    ACD/LogD (pH 7.4): 4.75
    ACD/BCF (pH 7.4): 2417.03
    ACD/KOC (pH 7.4): 9190.71
    Polar Surface Area: 58 Å2
    Polarizability: 49.2±0.5 10-24cm3
    Surface Tension: 49.3±3.0 dyne/cm
    Molar Volume: 345.4±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) =  4.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  640.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  278.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.05E-014  (Modified Grain method)
    Subcooled liquid VP: 6.54E-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):  0.609
       log Kow used: 4.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.5304e-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 :   1.15E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.086E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.33  (KowWin est)
  Log Kaw used:  -10.328  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.658
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1958
   Biowin2 (Non-Linear Model)     :   0.9934
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9062  (months      )
   Biowin4 (Primary Survey Model) :   3.4066  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1716
   Biowin6 (MITI Non-Linear Model):   0.0035
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4002
 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):  8.72E-010 Pa (6.54E-012 mm Hg)
  Log Koa (Koawin est  ): 14.658
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.44E+003 
       Octanol/air (Koa) model:  112 
   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 =  41.1826 E-12 cm3/molecule-sec
      Half-Life =     0.260 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.117 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    :  1.33E+005
      Log Koc:  5.124 

 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 = 2.634 (BCF = 430.9)
       log Kow used: 4.33 (estimated)

 Volatilization from Water:
    Henry LC:  1.15E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.019E+009  hours   (4.245E+007 days)
    Half-Life from Model Lake : 1.112E+010  hours   (4.631E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              46.89  percent
    Total biodegradation:        0.45  percent
    Total sludge adsorption:    46.44  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       0.102           6.23         1000       
   Water     11              1.44e+003    1000       
   Soil      81.7            2.88e+003    1000       
   Sediment  7.26            1.3e+004     0          
     Persistence Time: 2.05e+003 hr

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