ChemSpider 2D Image | Dipentyl 4-cyclohexene-1,2-dicarboxylate | C18H30O4

Dipentyl 4-cyclohexene-1,2-dicarboxylate

  • Molecular FormulaC18H30O4
  • Average mass310.428 Da
  • Monoisotopic mass310.214417 Da
  • ChemSpider ID219825

More details:

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

4-Cyclohexène-1,2-dicarboxylate de dipentyle [French] [ACD/IUPAC Name]
4-Cyclohexene-1,2-dicarboxylic acid, dipentyl ester [ACD/Index Name]
Dipentyl 4-cyclohexene-1,2-dicarboxylate [ACD/IUPAC Name]
Dipentyl-4-cyclohexen-1,2-dicarboxylat [German] [ACD/IUPAC Name]
1,2-DIPENTYL CYCLOHEX-4-ENE-1,2-DICARBOXYLATE
94259-70-8 [RN]
Dipentyl cyclohex-4-ene-1,2-dicarboxylate

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

NSC70999 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 388.0±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.7±3.0 kJ/mol
Flash Point: 182.7±26.3 °C
Index of Refraction: 1.474
Molar Refractivity: 86.2±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: 5.59
ACD/LogD (pH 5.5): 5.23
ACD/BCF (pH 5.5): 5571.71
ACD/KOC (pH 5.5): 16709.77
ACD/LogD (pH 7.4): 5.23
ACD/BCF (pH 7.4): 5571.71
ACD/KOC (pH 7.4): 16709.77
Polar Surface Area: 53 Å2
Polarizability: 34.2±0.5 10-24cm3
Surface Tension: 36.8±3.0 dyne/cm
Molar Volume: 307.0±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) =  5.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  350.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -3.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000131  (Modified Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.1134
       log Kow used: 5.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.32068 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.44E-006  atm-m3/mole
   Group Method:   2.68E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.719E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.82  (KowWin est)
  Log Kaw used:  -3.580  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.400
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1650
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3902  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.3959  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9489
   Biowin6 (MITI Non-Linear Model):   0.9004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2849
 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):  0.0175 Pa (0.000131 mm Hg)
  Log Koa (Koawin est  ): 9.400
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000172 
       Octanol/air (Koa) model:  0.000617 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00617 
       Mackay model           :  0.0136 
       Octanol/air (Koa) model:  0.047 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  72.4780 E-12 cm3/molecule-sec
      Half-Life =     0.148 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.771 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec
      Half-Life =     0.057 Days (at 7E11 mol/cm3)
      Half-Life =      1.375 Hrs
   Fraction sorbed to airborne particulates (phi): 0.00986 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4966
      Log Koc:  3.696 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.515E-005  L/mol-sec
  Kb Half-Life at pH 8:     398.256  years  
  Kb Half-Life at pH 7:    3982.557  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.784 (BCF = 608.4)
       log Kow used: 5.82 (estimated)

 Volatilization from Water:
    Henry LC:  2.68E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       3851  hours   (160.5 days)
    Half-Life from Model Lake : 4.216E+004  hours   (1757 days)

 Removal In Wastewater Treatment:
    Total removal:              91.21  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.45  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       0.0996          0.991        1000       
   Water     12.7            208          1000       
   Soil      43.6            416          1000       
   Sediment  43.6            1.87e+003    0          
     Persistence Time: 465 hr

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