ChemSpider 2D Image | MFCD00032231 | C26H28N2O2

MFCD00032231

  • Molecular FormulaC26H28N2O2
  • Average mass400.513 Da
  • Monoisotopic mass400.215088 Da
  • ChemSpider ID260280

More details:

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

1,3-Benzenedicarboxamide, N1,N3-diethyl-N1,N3-bis(2-methylphenyl)- [ACD/Index Name]
MFCD00032231
N,N'-diethyl-N,N'-bis(2-methylphenyl)benzene-1,3-dicarboxamide
N,N'-Diéthyl-N,N'-bis(2-méthylphényl)isophtalamide [French] [ACD/IUPAC Name]
N,N'-Diethyl-N,N'-bis(2-methylphenyl)isophthalamid [German] [ACD/IUPAC Name]
N,N'-Diethyl-N,N'-bis(2-methylphenyl)isophthalamide [ACD/IUPAC Name]
N1,N3-diethyl-N1,N3-bis(2-methylphenyl)isophthalamide
1,3-benzenedicarboxamide, N,N'-diethyl-N,N'-bis(2-methylphenyl)-
1-N,3-N-diethyl-1-N,3-N-bis(2-methylphenyl)benzene-1,3-dicarboxamide
N,N'-DIETHYL-N,N'-DI(O-TOLYL)ISOPHTHALAMIDE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BIM-0006520.P001 [DBID]
CBMicro_006494 [DBID]
NSC164154 [DBID]
ZINC00641374 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 573.9±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 86.0±3.0 kJ/mol
    Flash Point: 240.6±22.5 °C
    Index of Refraction: 1.625
    Molar Refractivity: 123.7±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.76
    ACD/LogD (pH 5.5): 4.43
    ACD/BCF (pH 5.5): 1374.28
    ACD/KOC (pH 5.5): 6135.26
    ACD/LogD (pH 7.4): 4.43
    ACD/BCF (pH 7.4): 1374.28
    ACD/KOC (pH 7.4): 6135.26
    Polar Surface Area: 41 Å2
    Polarizability: 49.0±0.5 10-24cm3
    Surface Tension: 49.5±3.0 dyne/cm
    Molar Volume: 349.8±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) =  5.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  559.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  240.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.01E-012  (Modified Grain method)
    Subcooled liquid VP: 8.51E-010 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):  0.1245
       log Kow used: 5.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0057834 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.96E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.697E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.14  (KowWin est)
  Log Kaw used:  -7.791  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.931
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0865
   Biowin2 (Non-Linear Model)     :   0.9793
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0559  (months      )
   Biowin4 (Primary Survey Model) :   3.5437  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0550
   Biowin6 (MITI Non-Linear Model):   0.0132
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2955
 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):  1.13E-007 Pa (8.51E-010 mm Hg)
  Log Koa (Koawin est  ): 12.931
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  26.4 
       Octanol/air (Koa) model:  2.09 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.994 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  40.3275 E-12 cm3/molecule-sec
      Half-Life =     0.265 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.183 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.823E+004
      Log Koc:  4.893 

 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 = 3.256 (BCF = 1803)
       log Kow used: 5.14 (estimated)

 Volatilization from Water:
    Henry LC:  3.96E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.959E+006  hours   (1.233E+005 days)
    Half-Life from Model Lake : 3.228E+007  hours   (1.345E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              81.68  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    80.97  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       0.0827          6.36         1000       
   Water     7.24            1.44e+003    1000       
   Soil      62.8            2.88e+003    1000       
   Sediment  29.9            1.3e+004     0          
     Persistence Time: 2.64e+003 hr

    Click to predict properties on the Chemicalize site


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