ChemSpider 2D Image | 2-Oxocyclopentaneheptanoic acid | C12H20O3

2-Oxocyclopentaneheptanoic acid

  • Molecular FormulaC12H20O3
  • Average mass212.285 Da
  • Monoisotopic mass212.141251 Da
  • ChemSpider ID89372

More details:

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

2-Oxocyclopentaneheptanoic acid
5288-67-5 [RN]
7-(2-Oxocyclopentyl)heptanoic acid [ACD/IUPAC Name]
7-(2-Oxocyclopentyl)heptansäure [German] [ACD/IUPAC Name]
Acide 7-(2-oxocyclopentyl)heptanoïque [French] [ACD/IUPAC Name]
Cyclopentaneheptanoic acid, 2-oxo- [ACD/Index Name]
2-(6-Carboxyhexyl)cyclopentanone
2-Ketocyclopentane-1-heptanoic acid
53963-43-2 [RN]
7-(2-OXOCYCLOPENTYL)HEPTANOICACID
More...

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

BRN 2212084 [DBID]
NSC 151785 [DBID]
NSC151785 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 369.8±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 67.7±6.0 kJ/mol
Flash Point: 191.6±16.9 °C
Index of Refraction: 1.484
Molar Refractivity: 57.2±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 1.77
ACD/LogD (pH 5.5): 1.17
ACD/BCF (pH 5.5): 2.94
ACD/KOC (pH 5.5): 44.65
ACD/LogD (pH 7.4): -0.62
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 54 Å2
Polarizability: 22.7±0.5 10-24cm3
Surface Tension: 41.2±3.0 dyne/cm
Molar Volume: 199.9±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) =  2.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  349.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  115.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.75E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000137 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):  410.7
       log Kow used: 2.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1176.1 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 :   1.57E-009  atm-m3/mole
   Group Method:   1.09E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.190E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.76  (KowWin est)
  Log Kaw used:  -7.193  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.953
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7260
   Biowin2 (Non-Linear Model)     :   0.5459
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0722  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9048  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7476
   Biowin6 (MITI Non-Linear Model):   0.8209
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4663
 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):  0.0183 Pa (0.000137 mm Hg)
  Log Koa (Koawin est  ): 9.953
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000164 
       Octanol/air (Koa) model:  0.0022 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0059 
       Mackay model           :  0.013 
       Octanol/air (Koa) model:  0.15 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.2094 E-12 cm3/molecule-sec
      Half-Life =     0.557 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.682 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00943 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  28.32
      Log Koc:  1.452 

 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: 2.76 (estimated)

 Volatilization from Water:
    Henry LC:  1.09E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 7.826E+006  hours   (3.261E+005 days)
    Half-Life from Model Lake : 8.538E+007  hours   (3.557E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               4.10  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.99  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       0.00195         13.4         1000       
   Water     17.5            360          1000       
   Soil      82.3            720          1000       
   Sediment  0.19            3.24e+003    0          
     Persistence Time: 765 hr

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