ChemSpider 2D Image | 2-Oxo-2-(1,2,2,3-tetramethylcyclopentyl)ethyl propionate | C14H24O3

2-Oxo-2-(1,2,2,3-tetramethylcyclopentyl)ethyl propionate

  • Molecular FormulaC14H24O3
  • Average mass240.339 Da
  • Monoisotopic mass240.172546 Da
  • ChemSpider ID2032004

More details:

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

2-Oxo-2-(1,2,2,3-tetramethylcyclopentyl)ethyl propionate [ACD/IUPAC Name]
2-Oxo-2-(1,2,2,3-tetramethylcyclopentyl)ethylpropionat [German] [ACD/IUPAC Name]
Ethanone, 2-(1-oxopropoxy)-1-(1,2,2,3-tetramethylcyclopentyl)- [ACD/Index Name]
Propionate de 2-oxo-2-(1,2,2,3-tétraméthylcyclopentyl)éthyle [French] [ACD/IUPAC Name]
[2-oxo-2-(1,2,2,3-tetramethylcyclopentyl)ethyl] propanoate
2-oxo-2-(1,2,2,3-tetramethylcyclopentyl)ethyl propionate (en)
681467-26-5 [RN]
AC1MBHKT
AGN-PC-0KKHTM
AKOS004905925
More...

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 299.0±23.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 53.9±3.0 kJ/mol
    Flash Point: 124.9±22.7 °C
    Index of Refraction: 1.446
    Molar Refractivity: 66.6±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.43
    ACD/LogD (pH 5.5): 4.02
    ACD/BCF (pH 5.5): 664.69
    ACD/KOC (pH 5.5): 3647.83
    ACD/LogD (pH 7.4): 4.02
    ACD/BCF (pH 7.4): 664.69
    ACD/KOC (pH 7.4): 3647.83
    Polar Surface Area: 43 Å2
    Polarizability: 26.4±0.5 10-24cm3
    Surface Tension: 29.6±3.0 dyne/cm
    Molar Volume: 249.8±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) =  3.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  291.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  76.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000986  (Modified Grain method)
    Subcooled liquid VP: 0.00305 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):  14.69
       log Kow used: 3.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  172.66 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.72E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.123E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.82  (KowWin est)
  Log Kaw used:  -3.715  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.535
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4463
   Biowin2 (Non-Linear Model)     :   0.4442
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3615  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4008  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7466
   Biowin6 (MITI Non-Linear Model):   0.7240
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5989
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.407 Pa (0.00305 mm Hg)
  Log Koa (Koawin est  ): 7.535
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.38E-006 
       Octanol/air (Koa) model:  8.41E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000266 
       Mackay model           :  0.00059 
       Octanol/air (Koa) model:  0.000673 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.2601 E-12 cm3/molecule-sec
      Half-Life =     1.295 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.539 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000428 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  154.6
      Log Koc:  2.189 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.686E+000  L/mol-sec
  Kb Half-Life at pH 8:       4.758  days   
  Kb Half-Life at pH 7:      47.575  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.239 (BCF = 173.5)
       log Kow used: 3.82 (estimated)

 Volatilization from Water:
    Henry LC:  4.72E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      193.9  hours   (8.079 days)
    Half-Life from Model Lake :       2245  hours   (93.55 days)

 Removal In Wastewater Treatment:
    Total removal:              22.75  percent
    Total biodegradation:        0.26  percent
    Total sludge adsorption:    22.29  percent
    Total to Air:                0.21  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.939           31.1         1000       
   Water     17.1            900          1000       
   Soil      79.4            1.8e+003     1000       
   Sediment  2.64            8.1e+003     0          
     Persistence Time: 1.09e+003 hr

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