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ChemSpider 2D Image | 2JE1P6GLJF | C13H22O3

2JE1P6GLJF

  • Molecular FormulaC13H22O3
  • Average mass226.312 Da
  • Monoisotopic mass226.156891 Da
  • ChemSpider ID142479

More details:






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

253-379-1 [EINECS]
2-Hexyl-3-oxocyclopentanecarboxylate de méthyle [French] [ACD/IUPAC Name]
2JE1P6GLJF
37172-53-5 [RN]
Cyclopentanecarboxylic acid, 2-hexyl-3-oxo-, methyl ester [ACD/Index Name]
Methyl 2-hexyl-3-oxocyclopentanecarboxylate [ACD/IUPAC Name]
METHYL HEXYL CYCLOPENTANONE CARBOXYLATE
Methyl-2-hexyl-3-oxocyclopentancarboxylat [German] [ACD/IUPAC Name]
UNII:2JE1P6GLJF
[37172-53-5]
More...

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 308.6±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 54.9±3.0 kJ/mol
Flash Point: 131.2±26.0 °C
Index of Refraction: 1.460
Molar Refractivity: 62.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.67
ACD/LogD (pH 5.5): 2.89
ACD/BCF (pH 5.5): 92.89
ACD/KOC (pH 5.5): 891.84
ACD/LogD (pH 7.4): 2.89
ACD/BCF (pH 7.4): 92.89
ACD/KOC (pH 7.4): 891.84
Polar Surface Area: 43 Å2
Polarizability: 24.6±0.5 10-24cm3
Surface Tension: 34.3±3.0 dyne/cm
Molar Volume: 226.4±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) =  2.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  309.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  73.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000412  (Modified Grain method)
    Subcooled liquid VP: 0.00119 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):  91.72
       log Kow used: 2.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  154.88 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.02E-007  atm-m3/mole
   Group Method:   6.74E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.338E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.98  (KowWin est)
  Log Kaw used:  -4.688  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.668
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9292
   Biowin2 (Non-Linear Model)     :   0.9949
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1151  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9970  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8126
   Biowin6 (MITI Non-Linear Model):   0.8419
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1080
 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):  0.159 Pa (0.00119 mm Hg)
  Log Koa (Koawin est  ): 7.668
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.89E-005 
       Octanol/air (Koa) model:  1.14E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000682 
       Mackay model           :  0.00151 
       Octanol/air (Koa) model:  0.000913 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.9273 E-12 cm3/molecule-sec
      Half-Life =     0.632 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.583 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0011 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  145.2
      Log Koc:  2.162 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.366E-004  L/mol-sec
  Kb Half-Life at pH 8:     160.802  years  
  Kb Half-Life at pH 7:    1608.021  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.591 (BCF = 38.97)
       log Kow used: 2.98 (estimated)

 Volatilization from Water:
    Henry LC:  6.74E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.307E+004  hours   (544.6 days)
    Half-Life from Model Lake : 1.427E+005  hours   (5946 days)

 Removal In Wastewater Treatment:
    Total removal:               5.53  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.40  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       0.603           15.2         1000       
   Water     20.9            360          1000       
   Soil      78.2            720          1000       
   Sediment  0.336           3.24e+003    0          
     Persistence Time: 588 hr




                    

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