ChemSpider 2D Image | 3-Oxocyclopentanecarboxylic acid | C6H8O3

3-Oxocyclopentanecarboxylic acid

  • Molecular FormulaC6H8O3
  • Average mass128.126 Da
  • Monoisotopic mass128.047348 Da
  • ChemSpider ID198202

More details:

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

3-Oxo-1-Cyclopentanecarboxylic Acid
3-Oxocyclopentancarbonsäure [German] [ACD/IUPAC Name]
3-oxocyclopentane-1-carboxylic acid
3-Oxocyclopentanecarboxylic acid [ACD/IUPAC Name]
98-78-2 [RN]
Acide 3-oxocyclopentanecarboxylique [French] [ACD/IUPAC Name]
Cyclopentanecarboxylic acid, 3-oxo- [ACD/Index Name]
MFCD01320173 [MDL number]
(1R)-3-Oxocyclopentanecarboxylic acid [ACD/IUPAC Name]
(R)-3-oxocyclopentanecarbaldehyde
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

550485_ALDRICH [DBID]
CCRIS 4693 [DBID]
NSC19869 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 300.6±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 59.5±6.0 kJ/mol
Flash Point: 149.9±22.4 °C
Index of Refraction: 1.513
Molar Refractivity: 29.3±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -0.94
ACD/LogD (pH 5.5): -1.39
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.57
ACD/LogD (pH 7.4): -3.19
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 54 Å2
Polarizability: 11.6±0.5 10-24cm3
Surface Tension: 55.5±3.0 dyne/cm
Molar Volume: 97.5±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) =  -0.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  265.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  61.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00547  (Modified Grain method)
    Subcooled liquid VP: 0.0121 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):  3.337e+005
       log Kow used: -0.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 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 :   2.86E-010  atm-m3/mole
   Group Method:   1.38E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.764E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.18  (KowWin est)
  Log Kaw used:  -7.932  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.752
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7661
   Biowin2 (Non-Linear Model)     :   0.7989
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2581  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.0262  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7015
   Biowin6 (MITI Non-Linear Model):   0.7982
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3104
 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):  1.61 Pa (0.0121 mm Hg)
  Log Koa (Koawin est  ): 7.752
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.86E-006 
       Octanol/air (Koa) model:  1.39E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.72E-005 
       Mackay model           :  0.000149 
       Octanol/air (Koa) model:  0.00111 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.9573 E-12 cm3/molecule-sec
      Half-Life =     1.194 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.329 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000108 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1
      Log Koc:  0.000 

 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: -0.18 (estimated)

 Volatilization from Water:
    Henry LC:  1.38E-011 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 4.802E+007  hours   (2.001E+006 days)
    Half-Life from Model Lake : 5.239E+008  hours   (2.183E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.000485        28.7         1000       
   Water     34.2            208          1000       
   Soil      65.8            416          1000       
   Sediment  0.0595          1.87e+003    0          
     Persistence Time: 388 hr

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