ChemSpider 2D Image | Diethyl 1,2-cyclohexanedicarboxylate | C12H20O4

Diethyl 1,2-cyclohexanedicarboxylate

  • Molecular FormulaC12H20O4
  • Average mass228.285 Da
  • Monoisotopic mass228.136154 Da
  • ChemSpider ID23360

More details:

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

1,2-Cyclohexanedicarboxylate de diéthyle [French] [ACD/IUPAC Name]
1,2-Cyclohexanedicarboxylic acid, diethyl ester [ACD/Index Name]
1,2-Diethyl 1,2-cyclohexanedicarboxylate
10138-59-7 [RN]
Diethyl 1,2-cyclohexanedicarboxylate [ACD/IUPAC Name]
Diethyl cyclohexane-1,2-dicarboxylate
Diethyl-1,2-cyclohexandicarboxylat [German] [ACD/IUPAC Name]
[10138-59-7] [RN]
1, 2-Cyclohexanedicarboxylic acid, diethyl ester
1,2-CYCLOHEXANE DICARBOXYLIC ACID DIETHYLESTER
More...

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

AI3-05567 [DBID]
NSC 408342 [DBID]
NSC408342 [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: 294.2±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 53.4±3.0 kJ/mol
Flash Point: 137.8±18.8 °C
Index of Refraction: 1.460
Molar Refractivity: 58.8±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.62
ACD/LogD (pH 5.5): 2.68
ACD/BCF (pH 5.5): 64.36
ACD/KOC (pH 5.5): 685.84
ACD/LogD (pH 7.4): 2.68
ACD/BCF (pH 7.4): 64.36
ACD/KOC (pH 7.4): 685.84
Polar Surface Area: 53 Å2
Polarizability: 23.3±0.5 10-24cm3
Surface Tension: 36.6±3.0 dyne/cm
Molar Volume: 214.7±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) =  3.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  264.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -24.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0126  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  71.12
       log Kow used: 3.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  459.45 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.34E-006  atm-m3/mole
   Group Method:   1.28E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.322E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.09  (KowWin est)
  Log Kaw used:  -4.261  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.351
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9872
   Biowin2 (Non-Linear Model)     :   0.9996
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9751  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9763  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9239
   Biowin6 (MITI Non-Linear Model):   0.9178
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6715
 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):  1.69 Pa (0.0127 mm Hg)
  Log Koa (Koawin est  ): 7.351
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.77E-006 
       Octanol/air (Koa) model:  5.51E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.4E-005 
       Mackay model           :  0.000142 
       Octanol/air (Koa) model:  0.00044 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.7953 E-12 cm3/molecule-sec
      Half-Life =     0.991 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.890 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000103 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  126.2
      Log Koc:  2.101 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.289E-002  L/mol-sec
  Kb Half-Life at pH 8:     350.471  days   
  Kb Half-Life at pH 7:       9.595  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.681 (BCF = 47.96)
       log Kow used: 3.09 (estimated)

 Volatilization from Water:
    Henry LC:  1.28E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       6913  hours   (288 days)
    Half-Life from Model Lake : 7.554E+004  hours   (3147 days)

 Removal In Wastewater Treatment:
    Total removal:               6.54  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.40  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.976           23.8         1000       
   Water     21.2            360          1000       
   Soil      77.4            720          1000       
   Sediment  0.42            3.24e+003    0          
     Persistence Time: 572 hr

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