ChemSpider 2D Image | ethyl 2-hydroxycyclopentanehexanoate | C13H24O3

ethyl 2-hydroxycyclopentanehexanoate

  • Molecular FormulaC13H24O3
  • Average mass228.328 Da
  • Monoisotopic mass228.172546 Da
  • ChemSpider ID97475

More details:

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

262-080-5 [EINECS]
6-(2-Hydroxycyclopentyl)hexanoate d'éthyle [French] [ACD/IUPAC Name]
60145-67-7 [RN]
Cyclopentanehexanoic acid, 2-hydroxy-, ethyl ester [ACD/Index Name]
ethyl 2-hydroxycyclopentanehexanoate
Ethyl 6-(2-hydroxycyclopentyl)hexanoate [ACD/IUPAC Name]
Ethyl-6-(2-hydroxycyclopentyl)hexanoat [German] [ACD/IUPAC Name]
2-Hydroxycyclopentanehexanoic acid, ethyl ester
618-83-7 [RN]
Dol 7 E

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

Density: 1.0±0.1 g/cm3
Boiling Point: 317.0±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 64.7±6.0 kJ/mol
Flash Point: 123.3±13.2 °C
Index of Refraction: 1.475
Molar Refractivity: 63.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 2.82
ACD/LogD (pH 5.5): 2.72
ACD/BCF (pH 5.5): 69.11
ACD/KOC (pH 5.5): 721.71
ACD/LogD (pH 7.4): 2.72
ACD/BCF (pH 7.4): 69.11
ACD/KOC (pH 7.4): 721.71
Polar Surface Area: 47 Å2
Polarizability: 25.2±0.5 10-24cm3
Surface Tension: 36.4±3.0 dyne/cm
Molar Volume: 225.8±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) =  3.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  317.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  72.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.55E-005  (Modified Grain method)
    Subcooled liquid VP: 4.33E-005 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):  91.65
       log Kow used: 3.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  155.54 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.81E-008  atm-m3/mole
   Group Method:   9.30E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.081E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.56  (KowWin est)
  Log Kaw used:  -5.706  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.266
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9718
   Biowin2 (Non-Linear Model)     :   0.9931
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9948  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8767  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9187
   Biowin6 (MITI Non-Linear Model):   0.9192
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9359
 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):  0.00577 Pa (4.33E-005 mm Hg)
  Log Koa (Koawin est  ): 9.266
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00052 
       Octanol/air (Koa) model:  0.000453 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0184 
       Mackay model           :  0.0399 
       Octanol/air (Koa) model:  0.035 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.4080 E-12 cm3/molecule-sec
      Half-Life =     0.551 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.613 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0292 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  81.07
      Log Koc:  1.909 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.266E-002  L/mol-sec
  Kb Half-Life at pH 8:     128.021  days   
  Kb Half-Life at pH 7:       3.505  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.041 (BCF = 109.9)
       log Kow used: 3.56 (estimated)

 Volatilization from Water:
    Henry LC:  9.3E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 9.513E+004  hours   (3964 days)
    Half-Life from Model Lake : 1.038E+006  hours   (4.325E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              14.47  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    14.27  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       0.142           13.2         1000       
   Water     17.1            360          1000       
   Soil      81.9            720          1000       
   Sediment  0.859           3.24e+003    0          
     Persistence Time: 725 hr

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