ChemSpider 2D Image | Dimethyl 2,2'-[1,4-cyclohexanediylbis(carbonylimino)]dibenzoate | C24H26N2O6

Dimethyl 2,2'-[1,4-cyclohexanediylbis(carbonylimino)]dibenzoate

  • Molecular FormulaC24H26N2O6
  • Average mass438.473 Da
  • Monoisotopic mass438.179077 Da
  • ChemSpider ID2252553

More details:

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

2,2'-[1,4-Cyclohexanediylbis(carbonylimino)]dibenzoate de diméthyle [French] [ACD/IUPAC Name]
Benzoic acid, 2,2'-[1,4-cyclohexanediylbis(carbonylimino)]bis-, dimethyl ester [ACD/Index Name]
Dimethyl 2,2'-[1,4-cyclohexanediylbis(carbonylimino)]dibenzoate [ACD/IUPAC Name]
Dimethyl-2,2'-[1,4-cyclohexandiylbis(carbonylimino)]dibenzoat [German] [ACD/IUPAC Name]
dimethyl 2,2'-(cyclohexanedicarbonylbis(azanediyl))dibenzoate
dimethyl 2,2'-[cyclohexane-1,4-diylbis(carbonylimino)]dibenzoate
METHYL 2-(4-{[2-(METHOXYCARBONYL)PHENYL]CARBAMOYL}CYCLOHEXANEAMIDO)BENZOATE
methyl 2-[(4-{N-[2-(methoxycarbonyl)phenyl]carbamoyl}cyclohexyl)carbonylamino]benzoate
methyl 2-{[(4-{[2-(methoxycarbonyl)anilino]carbonyl}cyclohexyl)carbonyl]amino}benzoate
MFCD05084927

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 697.8±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.2 mmHg at 25°C
    Enthalpy of Vaporization: 102.2±3.0 kJ/mol
    Flash Point: 375.8±31.5 °C
    Index of Refraction: 1.617
    Molar Refractivity: 118.7±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 2
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 4.37
    ACD/LogD (pH 5.5): 4.10
    ACD/BCF (pH 5.5): 773.89
    ACD/KOC (pH 5.5): 4067.42
    ACD/LogD (pH 7.4): 4.10
    ACD/BCF (pH 7.4): 773.89
    ACD/KOC (pH 7.4): 4067.42
    Polar Surface Area: 111 Å2
    Polarizability: 47.1±0.5 10-24cm3
    Surface Tension: 58.6±3.0 dyne/cm
    Molar Volume: 339.4±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) =  4.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  639.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  277.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.08E-014  (Modified Grain method)
    Subcooled liquid VP: 6.68E-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):  0.1364
       log Kow used: 4.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.913 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.19E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.568E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.81  (KowWin est)
  Log Kaw used:  -14.597  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.407
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3075
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4022  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.0839  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5187
   Biowin6 (MITI Non-Linear Model):   0.1441
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2797
 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):  8.91E-010 Pa (6.68E-012 mm Hg)
  Log Koa (Koawin est  ): 19.407
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.37E+003 
       Octanol/air (Koa) model:  6.27E+006 
   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 =  30.7376 E-12 cm3/molecule-sec
      Half-Life =     0.348 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.176 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    :  6537
      Log Koc:  3.815 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  7.995E-002  L/mol-sec
  Kb Half-Life at pH 8:     100.335  days   
  Kb Half-Life at pH 7:       2.747  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.007 (BCF = 1015)
       log Kow used: 4.81 (estimated)

 Volatilization from Water:
    Henry LC:  6.19E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.981E+013  hours   (8.253E+011 days)
    Half-Life from Model Lake : 2.161E+014  hours   (9.003E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              70.78  percent
    Total biodegradation:        0.63  percent
    Total sludge adsorption:    70.15  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       0.000105        8.35         1000       
   Water     8.98            900          1000       
   Soil      77.5            1.8e+003     1000       
   Sediment  13.5            8.1e+003     0          
     Persistence Time: 2.12e+003 hr

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