ChemSpider 2D Image | Dicyclohexyl (2E)-2-butenedioate | C16H24O4

Dicyclohexyl (2E)-2-butenedioate

  • Molecular FormulaC16H24O4
  • Average mass280.359 Da
  • Monoisotopic mass280.167450 Da
  • ChemSpider ID4751635

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-2-Butènedioate de dicyclohexyle [French] [ACD/IUPAC Name]
2-Butenedioic acid, dicyclohexyl ester, (2E)- [ACD/Index Name]
Dicyclohexyl (2E)-2-butenedioate [ACD/IUPAC Name]
Dicyclohexyl-(2E)-2-butendioat [German] [ACD/IUPAC Name]
47092-64-8 [RN]
dicyclohexyl (2E)-but-2-enedioate
dicyclohexyl (E)-but-2-enedioate
dicyclohexyl fumarate
dicyclohexyl trans-butenedioate
Fumaric acid, dicyclohexyl ester
More...

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

Density: 1.1±0.1 g/cm3
Boiling Point: 374.7±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 62.2±3.0 kJ/mol
Flash Point: 180.7±18.8 °C
Index of Refraction: 1.503
Molar Refractivity: 75.6±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.74
ACD/LogD (pH 5.5): 4.04
ACD/BCF (pH 5.5): 697.20
ACD/KOC (pH 5.5): 3774.64
ACD/LogD (pH 7.4): 4.04
ACD/BCF (pH 7.4): 697.20
ACD/KOC (pH 7.4): 3774.64
Polar Surface Area: 53 Å2
Polarizability: 30.0±0.5 10-24cm3
Surface Tension: 40.9±5.0 dyne/cm
Molar Volume: 255.7±5.0 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):  337.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  22.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000264  (Modified Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.195
       log Kow used: 5.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  56.734 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.58E-007  atm-m3/mole
   Group Method:   1.41E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.994E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.75  (KowWin est)
  Log Kaw used:  -4.728  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.478
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9624
   Biowin2 (Non-Linear Model)     :   0.9992
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8600  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9012  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8001
   Biowin6 (MITI Non-Linear Model):   0.8157
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0885
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.0352 Pa (0.000264 mm Hg)
  Log Koa (Koawin est  ): 10.478
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.52E-005 
       Octanol/air (Koa) model:  0.00738 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00307 
       Mackay model           :  0.00677 
       Octanol/air (Koa) model:  0.371 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  30.4316 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  31.3626 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    4.218 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    4.093 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.087500 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =    13.097 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     6.549 Days (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.00492 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1524
      Log Koc:  3.183 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.931E-001  L/mol-sec
  Kb Half-Life at pH 8:      41.548  days   
  Kb Half-Life at pH 7:       1.138  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.729 (BCF = 5363)
       log Kow used: 5.75 (estimated)

 Volatilization from Water:
    Henry LC:  1.41E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 6.953E+004  hours   (2897 days)
    Half-Life from Model Lake : 7.586E+005  hours   (3.161E+004 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       0.115           8.22         1000       
   Water     8.13            360          1000       
   Soil      51.4            720          1000       
   Sediment  40.4            3.24e+003    0          
     Persistence Time: 1.07e+003 hr

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