ChemSpider 2D Image | N,N'-Bis(3-acetamidophenyl)-1,4-cyclohexanedicarboxamide | C24H28N4O4

N,N'-Bis(3-acetamidophenyl)-1,4-cyclohexanedicarboxamide

  • Molecular FormulaC24H28N4O4
  • Average mass436.504 Da
  • Monoisotopic mass436.211060 Da
  • ChemSpider ID20702899

More details:

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

1,4-Cyclohexanedicarboxamide, N1,N4-bis[3-(acetylamino)phenyl]- [ACD/Index Name]
N,N'-Bis(3-acetamidophenyl)-1,4-cyclohexandicarboxamid [German] [ACD/IUPAC Name]
N,N'-Bis(3-acetamidophenyl)-1,4-cyclohexanedicarboxamide [ACD/IUPAC Name]
N,N'-Bis(3-acétamidophényl)-1,4-cyclohexanedicarboxamide [French] [ACD/IUPAC Name]
1,4-cyclohexanedicarboxamide, N,N'-bis[3-(acetylamino)phenyl]-
1-N,4-N-bis(3-acetamidophenyl)cyclohexane-1,4-dicarboxamide
925640-27-3 [RN]
AGN-PC-01CTEV
AKOS000504822
AN-329/43449031
More...

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 829.3±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±3.0 mmHg at 25°C
    Enthalpy of Vaporization: 120.5±3.0 kJ/mol
    Flash Point: 273.3±34.4 °C
    Index of Refraction: 1.674
    Molar Refractivity: 123.7±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 4
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.07
    ACD/LogD (pH 5.5): 2.20
    ACD/BCF (pH 5.5): 27.46
    ACD/KOC (pH 5.5): 372.77
    ACD/LogD (pH 7.4): 2.20
    ACD/BCF (pH 7.4): 27.46
    ACD/KOC (pH 7.4): 372.78
    Polar Surface Area: 116 Å2
    Polarizability: 49.0±0.5 10-24cm3
    Surface Tension: 70.3±3.0 dyne/cm
    Molar Volume: 329.8±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) =  1.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  796.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  349.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.88E-020  (Modified Grain method)
    Subcooled liquid VP: 4.04E-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):  55.1
       log Kow used: 1.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.063532 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.96E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.214E-022 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.78  (KowWin est)
  Log Kaw used:  -22.096  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.876
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3803
   Biowin2 (Non-Linear Model)     :   0.9995
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0177  (months      )
   Biowin4 (Primary Survey Model) :   4.0397  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0904
   Biowin6 (MITI Non-Linear Model):   0.0078
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.7592
 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):  5.39E-014 Pa (4.04E-016 mm Hg)
  Log Koa (Koawin est  ): 23.876
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.57E+007 
       Octanol/air (Koa) model:  1.85E+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 = 180.6639 E-12 cm3/molecule-sec
      Half-Life =     0.059 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.710 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    :  2.275E+006
      Log Koc:  6.357 

 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 = 0.668 (BCF = 4.654)
       log Kow used: 1.78 (estimated)

 Volatilization from Water:
    Henry LC:  1.96E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.241E+020  hours   (2.6E+019 days)
    Half-Life from Model Lake : 6.808E+021  hours   (2.837E+020 days)

 Removal In Wastewater Treatment:
    Total removal:               2.09  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.99  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       1.1e-007        1.42         1000       
   Water     28.2            1.44e+003    1000       
   Soil      71.7            2.88e+003    1000       
   Sediment  0.0885          1.3e+004     0          
     Persistence Time: 1.7e+003 hr

    Click to predict properties on the Chemicalize site


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