ChemSpider 2D Image | Diethyl 3-hydroxy-1,1-cyclopentanedicarboxylate | C11H18O5

Diethyl 3-hydroxy-1,1-cyclopentanedicarboxylate

  • Molecular FormulaC11H18O5
  • Average mass230.258 Da
  • Monoisotopic mass230.115417 Da
  • ChemSpider ID13913363

More details:

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

1,1-Cyclopentanedicarboxylic acid, 3-hydroxy-, diethyl ester [ACD/Index Name]
21736-07-2 [RN]
3-Hydroxy-1,1-cyclopentanedicarboxylate de diéthyle [French] [ACD/IUPAC Name]
3-Hydroxycyclopentane-1,1-dicarboxylic acid diethyl ester
3-Hydroxy-cyclopentane-1,1-dicarboxylic acid diethyl ester
Diethyl 3-hydroxy-1,1-cyclopentanedicarboxylate [ACD/IUPAC Name]
Diethyl 3-hydroxycyclopentane-1,1-dicarboxylate
Diethyl-3-hydroxy-1,1-cyclopentandicarboxylat [German] [ACD/IUPAC Name]
1,1-Cyclopentanedicarboxylicacid, 3-hydroxy-, 1,1-diethyl ester
1,1-DIETHYL 3-HYDROXYCYCLOPENTANE-1,1-DICARBOXYLATE
More...

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 292.2±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 61.7±6.0 kJ/mol
    Flash Point: 103.1±20.8 °C
    Index of Refraction: 1.491
    Molar Refractivity: 55.7±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 0.86
    ACD/LogD (pH 5.5): 1.13
    ACD/BCF (pH 5.5): 4.27
    ACD/KOC (pH 5.5): 98.45
    ACD/LogD (pH 7.4): 1.13
    ACD/BCF (pH 7.4): 4.27
    ACD/KOC (pH 7.4): 98.45
    Polar Surface Area: 73 Å2
    Polarizability: 22.1±0.5 10-24cm3
    Surface Tension: 46.9±3.0 dyne/cm
    Molar Volume: 192.4±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) =  1.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  293.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  22.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000211  (Modified Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.132e+004
       log Kow used: 1.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  35418 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.68E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.647E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.10  (KowWin est)
  Log Kaw used:  -8.823  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.923
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9611
   Biowin2 (Non-Linear Model)     :   0.9993
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9186  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9495  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.1146
   Biowin6 (MITI Non-Linear Model):   0.9747
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5506
 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):  0.0281 Pa (0.000211 mm Hg)
  Log Koa (Koawin est  ): 9.923
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000107 
       Octanol/air (Koa) model:  0.00206 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00384 
       Mackay model           :  0.00846 
       Octanol/air (Koa) model:  0.141 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.7509 E-12 cm3/molecule-sec
      Half-Life =     0.839 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.066 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00615 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.014E-001  L/mol-sec
  Kb Half-Life at pH 8:      79.114  days   
  Kb Half-Life at pH 7:       2.166  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.146 (BCF = 1.399)
       log Kow used: 1.10 (estimated)

 Volatilization from Water:
    Henry LC:  3.68E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.414E+007  hours   (1.006E+006 days)
    Half-Life from Model Lake : 2.634E+008  hours   (1.097E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       0.000818        20.1         1000       
   Water     33.7            360          1000       
   Soil      66.2            720          1000       
   Sediment  0.069           3.24e+003    0          
     Persistence Time: 616 hr

    Click to predict properties on the Chemicalize site


    Advertisement