ChemSpider 2D Image | N,N'-Bis(3,4-dimethylphenyl)-1,4-cyclohexanedicarboxamide | C24H30N2O2

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

  • Molecular FormulaC24H30N2O2
  • Average mass378.507 Da
  • Monoisotopic mass378.230713 Da
  • ChemSpider ID1671630

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

1,4-Cyclohexanedicarboxamide, N1,N4-bis(3,4-dimethylphenyl)- [ACD/Index Name]
N,N'-Bis(3,4-dimethylphenyl)-1,4-cyclohexandicarboxamid [German] [ACD/IUPAC Name]
N,N'-Bis(3,4-dimethylphenyl)-1,4-cyclohexanedicarboxamide [ACD/IUPAC Name]
N,N'-Bis(3,4-diméthylphényl)-1,4-cyclohexanedicarboxamide [French] [ACD/IUPAC Name]
1,4-cyclohexanedicarboxamide, N,N'-bis(3,4-dimethylphenyl)-
1-N,4-N-bis(3,4-dimethylphenyl)cyclohexane-1,4-dicarboxamide
817566-44-2 [RN]
Cyclohexane-1,4-dicarboxylic acid bis-[(3,4-dimethyl-phenyl)-amide]
MFCD05084863
N-(3,4-dimethylphenyl){4-[N-(3,4-dimethylphenyl)carbamoyl]cyclohexyl}carboxamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC02882197 [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: 615.4±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 91.3±3.0 kJ/mol
    Flash Point: 193.5±31.7 °C
    Index of Refraction: 1.613
    Molar Refractivity: 114.5±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 5.08
    ACD/LogD (pH 5.5): 5.01
    ACD/BCF (pH 5.5): 3750.14
    ACD/KOC (pH 5.5): 12585.96
    ACD/LogD (pH 7.4): 5.01
    ACD/BCF (pH 7.4): 3750.43
    ACD/KOC (pH 7.4): 12586.96
    Polar Surface Area: 58 Å2
    Polarizability: 45.4±0.5 10-24cm3
    Surface Tension: 52.4±3.0 dyne/cm
    Molar Volume: 328.7±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) =  5.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  604.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  261.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.49E-013  (Modified Grain method)
    Subcooled liquid VP: 5.75E-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):  0.05083
       log Kow used: 5.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.014983 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.21E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.460E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.75  (KowWin est)
  Log Kaw used:  -10.044  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.794
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2063
   Biowin2 (Non-Linear Model)     :   0.9952
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9549  (months      )
   Biowin4 (Primary Survey Model) :   3.4384  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1583
   Biowin6 (MITI Non-Linear Model):   0.0181
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.7605
 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):  7.67E-009 Pa (5.75E-011 mm Hg)
  Log Koa (Koawin est  ): 15.794
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  391 
       Octanol/air (Koa) model:  1.53E+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 = 102.3394 E-12 cm3/molecule-sec
      Half-Life =     0.105 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.254 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    :  2.049E+005
      Log Koc:  5.311 

 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 = 3.729 (BCF = 5360)
       log Kow used: 5.75 (estimated)

 Volatilization from Water:
    Henry LC:  2.21E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.154E+008  hours   (2.148E+007 days)
    Half-Life from Model Lake : 5.623E+009  hours   (2.343E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              90.73  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.97  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       0.0259          2.51         1000       
   Water     3.81            1.44e+003    1000       
   Soil      45              2.88e+003    1000       
   Sediment  51.2            1.3e+004     0          
     Persistence Time: 3.62e+003 hr

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