ChemSpider 2D Image | 2-Oxo-2-(1,2,2,3-tetramethylcyclopentyl)ethyl acetate | C13H22O3

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

  • Molecular FormulaC13H22O3
  • Average mass226.312 Da
  • Monoisotopic mass226.156891 Da
  • ChemSpider ID2032003

More details:

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

2-Oxo-2-(1,2,2,3-tetramethylcyclopentyl)ethyl acetate [ACD/IUPAC Name]
2-Oxo-2-(1,2,2,3-tetramethylcyclopentyl)ethyl-acetat [German] [ACD/IUPAC Name]
Acétate de 2-oxo-2-(1,2,2,3-tétraméthylcyclopentyl)éthyle [French] [ACD/IUPAC Name]
Ethanone, 2-(acetyloxy)-1-(1,2,2,3-tetramethylcyclopentyl)- [ACD/Index Name]
[2-oxo-2-(1,2,2,3-tetramethylcyclopentyl)ethyl] acetate
2-oxo-2-(1,2,2,3-tetramethylcyclopentyl)ethyl acetate (en)
681467-25-4 [RN]
AC1MBHKQ
AGN-PC-0KKHTL
AKOS004906093
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: 281.4±23.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 52.0±3.0 kJ/mol
    Flash Point: 116.7±22.7 °C
    Index of Refraction: 1.444
    Molar Refractivity: 61.9±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.89
    ACD/LogD (pH 5.5): 3.48
    ACD/BCF (pH 5.5): 259.19
    ACD/KOC (pH 5.5): 1858.98
    ACD/LogD (pH 7.4): 3.48
    ACD/BCF (pH 7.4): 259.19
    ACD/KOC (pH 7.4): 1858.98
    Polar Surface Area: 43 Å2
    Polarizability: 24.6±0.5 10-24cm3
    Surface Tension: 29.2±3.0 dyne/cm
    Molar Volume: 233.3±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) =  3.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  275.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  66.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00281  (Modified Grain method)
    Subcooled liquid VP: 0.00694 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):  45.97
       log Kow used: 3.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  559.87 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.55E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.820E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.33  (KowWin est)
  Log Kaw used:  -3.838  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.168
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4530
   Biowin2 (Non-Linear Model)     :   0.4938
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3925  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4211  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7389
   Biowin6 (MITI Non-Linear Model):   0.7191
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6249
 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):  0.925 Pa (0.00694 mm Hg)
  Log Koa (Koawin est  ): 7.168
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.24E-006 
       Octanol/air (Koa) model:  3.61E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000117 
       Mackay model           :  0.000259 
       Octanol/air (Koa) model:  0.000289 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.8454 E-12 cm3/molecule-sec
      Half-Life =     1.363 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.360 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000188 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  80.03
      Log Koc:  1.903 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.998E+000  L/mol-sec
  Kb Half-Life at pH 8:       4.016  days   
  Kb Half-Life at pH 7:      40.159  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.861 (BCF = 72.65)
       log Kow used: 3.33 (estimated)

 Volatilization from Water:
    Henry LC:  3.55E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      249.6  hours   (10.4 days)
    Half-Life from Model Lake :       2850  hours   (118.7 days)

 Removal In Wastewater Treatment:
    Total removal:               9.88  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.54  percent
    Total to Air:                0.18  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.992           32.7         1000       
   Water     18.1            900          1000       
   Soil      80              1.8e+003     1000       
   Sediment  0.879           8.1e+003     0          
     Persistence Time: 1.07e+003 hr

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