ChemSpider 2D Image | N,N'-Diethyl-N,N'-diphenyl-1,4-cyclohexanedicarboxamide | C24H30N2O2

N,N'-Diethyl-N,N'-diphenyl-1,4-cyclohexanedicarboxamide

  • Molecular FormulaC24H30N2O2
  • Average mass378.507 Da
  • Monoisotopic mass378.230713 Da
  • ChemSpider ID1672570

More details:

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

1,4-Cyclohexanedicarboxamide, N1,N4-diethyl-N1,N4-diphenyl- [ACD/Index Name]
N,N'-Diethyl-N,N'-diphenyl-1,4-cyclohexandicarboxamid [German] [ACD/IUPAC Name]
N,N'-Diethyl-N,N'-diphenyl-1,4-cyclohexanedicarboxamide [ACD/IUPAC Name]
N,N'-Diéthyl-N,N'-diphényl-1,4-cyclohexanedicarboxamide [French] [ACD/IUPAC Name]
1,4-cyclohexanedicarboxamide, N,N'-diethyl-N,N'-diphenyl-
1-N,4-N-diethyl-1-N,4-N-diphenylcyclohexane-1,4-dicarboxamide
817566-36-2 [RN]
AC1M3D84
AGN-PC-0KDSSA
AKOS000499020
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-329/42812136 [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: 521.5±43.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 79.5±3.0 kJ/mol
    Flash Point: 211.3±20.5 °C
    Index of Refraction: 1.598
    Molar Refractivity: 113.8±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.28
    ACD/LogD (pH 5.5): 3.95
    ACD/BCF (pH 5.5): 592.37
    ACD/KOC (pH 5.5): 3359.10
    ACD/LogD (pH 7.4): 3.95
    ACD/BCF (pH 7.4): 592.38
    ACD/KOC (pH 7.4): 3359.15
    Polar Surface Area: 41 Å2
    Polarizability: 45.1±0.5 10-24cm3
    Surface Tension: 50.1±3.0 dyne/cm
    Molar Volume: 333.7±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) =  4.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  523.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.33E-011  (Modified Grain method)
    Subcooled liquid VP: 7.09E-009 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):  1.077
       log Kow used: 4.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.8617 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.10E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.465E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.20  (KowWin est)
  Log Kaw used:  -7.347  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.547
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2438
   Biowin2 (Non-Linear Model)     :   0.9987
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2983  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7223  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1249
   Biowin6 (MITI Non-Linear Model):   0.0210
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3259
 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):  9.45E-007 Pa (7.09E-009 mm Hg)
  Log Koa (Koawin est  ): 11.547
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.17 
       Octanol/air (Koa) model:  0.0865 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.991 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  0.874 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  55.1505 E-12 cm3/molecule-sec
      Half-Life =     0.194 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.327 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.715E+005
      Log Koc:  5.234 

 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 = 2.533 (BCF = 341.5)
       log Kow used: 4.20 (estimated)

 Volatilization from Water:
    Henry LC:  1.1E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.036E+006  hours   (4.315E+004 days)
    Half-Life from Model Lake :  1.13E+007  hours   (4.707E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              39.94  percent
    Total biodegradation:        0.40  percent
    Total sludge adsorption:    39.54  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       0.129           4.65         1000       
   Water     14.7            900          1000       
   Soil      79.6            1.8e+003     1000       
   Sediment  5.53            8.1e+003     0          
     Persistence Time: 1.29e+003 hr

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