ChemSpider 2D Image | Cyclopentyl octanoate | C13H24O2

Cyclopentyl octanoate

  • Molecular FormulaC13H24O2
  • Average mass212.329 Da
  • Monoisotopic mass212.177628 Da
  • ChemSpider ID200181

More details:

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

Cyclopentyl octanoate [ACD/IUPAC Name]
Cyclopentyl-octanoat [German] [ACD/IUPAC Name]
Octanoate de cyclopentyle [French] [ACD/IUPAC Name]
Octanoic acid, cyclopentyl ester [ACD/Index Name]
5457-69-2 [RN]
6316-86-5 [RN]

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

NSC23949 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 264.7±8.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 50.3±3.0 kJ/mol
Flash Point: 115.9±6.0 °C
Index of Refraction: 1.455
Molar Refractivity: 62.0±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.86
ACD/LogD (pH 5.5): 4.87
ACD/BCF (pH 5.5): 2961.65
ACD/KOC (pH 5.5): 10629.63
ACD/LogD (pH 7.4): 4.87
ACD/BCF (pH 7.4): 2961.65
ACD/KOC (pH 7.4): 10629.63
Polar Surface Area: 26 Å2
Polarizability: 24.6±0.5 10-24cm3
Surface Tension: 32.3±5.0 dyne/cm
Molar Volume: 228.5±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) =  5.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  270.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  30.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00815  (Modified Grain method)
    Subcooled liquid VP: 0.0091 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):  1.672
       log Kow used: 5.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.7114 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.31E-003  atm-m3/mole
   Group Method:   6.74E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.362E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.10  (KowWin est)
  Log Kaw used:  -1.271  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.371
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9291
   Biowin2 (Non-Linear Model)     :   0.9973
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1685  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0394  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8124
   Biowin6 (MITI Non-Linear Model):   0.9051
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3260
 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):  1.21 Pa (0.0091 mm Hg)
  Log Koa (Koawin est  ): 6.371
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.47E-006 
       Octanol/air (Koa) model:  5.77E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.93E-005 
       Mackay model           :  0.000198 
       Octanol/air (Koa) model:  4.61E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.9473 E-12 cm3/molecule-sec
      Half-Life =     0.767 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.203 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000144 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1621
      Log Koc:  3.210 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.951E-002  L/mol-sec
  Kb Half-Life at pH 8:     162.025  days   
  Kb Half-Life at pH 7:       4.436  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.226 (BCF = 1681)
       log Kow used: 5.10 (estimated)

 Volatilization from Water:
    Henry LC:  0.000674 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      2.753  hours
    Half-Life from Model Lake :      152.2  hours   (6.342 days)

 Removal In Wastewater Treatment:
    Total removal:              82.07  percent
    Total biodegradation:        0.66  percent
    Total sludge adsorption:    77.63  percent
    Total to Air:                3.79  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.81            18.4         1000       
   Water     13              360          1000       
   Soil      66.7            720          1000       
   Sediment  18.5            3.24e+003    0          
     Persistence Time: 518 hr

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