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ChemSpider 2D Image | 1,2,2-Trimethyl-3-oxocyclopentanecarboxylic acid | C9H14O3

1,2,2-Trimethyl-3-oxocyclopentanecarboxylic acid

  • Molecular FormulaC9H14O3
  • Average mass170.206 Da
  • Monoisotopic mass170.094299 Da
  • ChemSpider ID10467222

More details:

Date of deprecation: 11:20, Feb 21, 2014
Reason for deprecation: Deprecate record: there are no supporting data sources.

If you believe this record was deprecated in error, please use the Comment on this record button to contact the ChemSpider team.

Common reasons for deprecation are:
  • Chemically impossible structures (eg. incorrect valence atoms)
  • Lack of any linking data sources
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1,2,2-Trimethyl-3-oxocyclopentancarbonsäure [German] [ACD/IUPAC Name]
1,2,2-Trimethyl-3-oxocyclopentanecarboxylic acid [ACD/IUPAC Name]
Acide 1,2,2-triméthyl-3-oxocyclopentanecarboxylique [French] [ACD/IUPAC Name]
Cyclopentanecarboxylic acid, 1,2,2-trimethyl-3-oxo- [ACD/Index Name]
1,2,2-Trimethyl-3-oxo-cyclopentanecarboxylic acid
464-89-1 [RN]
867192-64-1 [RN]
CYCLOPENTANECARBOXYLICACID, 1,2,2-TRIMETHYL-3-OXO- (8CI,9CI)
MFCD19981796

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

    Density: 1.1±0.0 g/cm3
    Boiling Point: 282.7±0.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.0 mmHg at 25°C
    Enthalpy of Vaporization: 57.4±0.0 kJ/mol
    Flash Point: 139.0±0.0 °C
    Index of Refraction: 1.472
    Molar Refractivity: 43.2±0.0 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 0.54
    ACD/LogD (pH 5.5): -0.33
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 6.24
    ACD/LogD (pH 7.4): -2.13
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 54 Å2
    Polarizability: 17.1±0.0 10-24cm3
    Surface Tension: 37.1±0.0 dyne/cm
    Molar Volume: 154.3±0.0 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) =  1.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  291.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  92.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000672  (Modified Grain method)
    Subcooled liquid VP: 0.00304 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):  1.619e+004
       log Kow used: 1.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  86589 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.70E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.296E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.14  (KowWin est)
  Log Kaw used:  -7.562  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.702
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3782
   Biowin2 (Non-Linear Model)     :   0.0651
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7409  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6586  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6806
   Biowin6 (MITI Non-Linear Model):   0.7128
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5162
 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):  0.405 Pa (0.00304 mm Hg)
  Log Koa (Koawin est  ): 8.702
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.4E-006 
       Octanol/air (Koa) model:  0.000124 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000267 
       Mackay model           :  0.000592 
       Octanol/air (Koa) model:  0.00979 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.1670 E-12 cm3/molecule-sec
      Half-Life =     2.070 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.841 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00043 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 1.14 (estimated)

 Volatilization from Water:
    Henry LC:  6.7E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.14E+006  hours   (4.75E+004 days)
    Half-Life from Model Lake : 1.244E+007  hours   (5.182E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       0.00843         49.7         1000       
   Water     38.9            900          1000       
   Soil      61              1.8e+003     1000       
   Sediment  0.085           8.1e+003     0          
     Persistence Time: 1.08e+003 hr

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