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Search term: 17220766 (Found by CSID)
ChemSpider 2D Image | [(1S,2R)-3-Oxo-2-pentylcyclopentyl]acetic acid | C12H20O3

[(1S,2R)-3-Oxo-2-pentylcyclopentyl]acetic acid

  • Molecular FormulaC12H20O3
  • Average mass212.285 Da
  • Monoisotopic mass212.141251 Da
  • ChemSpider ID17220766

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

[(1S,2R)-3-Oxo-2-pentylcyclopentyl]acetic acid [ACD/IUPAC Name]
[(1S,2R)-3-Oxo-2-pentylcyclopentyl]essigsäure [German] [ACD/IUPAC Name]
Acide [(1S,2R)-3-oxo-2-pentylcyclopentyl]acétique [French] [ACD/IUPAC Name]
Cyclopentaneacetic acid, 3-oxo-2-pentyl-, (1S,2R)- [ACD/Index Name]
(+)-7-epi--9,10-dihydrojasmonic acid
(1S,2R)-3-oxo-2-pentyl-cyclopentaneacetic acid

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

Density: 1.0±0.1 g/cm3
Boiling Point: 361.9±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 66.8±6.0 kJ/mol
Flash Point: 186.8±16.9 °C
Index of Refraction: 1.472
Molar Refractivity: 57.3±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.03
ACD/LogD (pH 5.5): 1.41
ACD/BCF (pH 5.5): 3.92
ACD/KOC (pH 5.5): 47.49
ACD/LogD (pH 7.4): -0.40
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: 37.0±3.0 dyne/cm
Molar Volume: 204.5±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) =  2.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  345.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  113.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.24E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000165 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):  474.6
       log Kow used: 2.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1226.1 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:   1.31E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.318E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.69  (KowWin est)
  Log Kaw used:  -7.193  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.883
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8344
   Biowin2 (Non-Linear Model)     :   0.8837
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3705  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.1739  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6913
   Biowin6 (MITI Non-Linear Model):   0.6783
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2025
 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):  0.022 Pa (0.000165 mm Hg)
  Log Koa (Koawin est  ): 9.883
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000136 
       Octanol/air (Koa) model:  0.00187 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0049 
       Mackay model           :  0.0108 
       Octanol/air (Koa) model:  0.13 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.1577 E-12 cm3/molecule-sec
      Half-Life =     0.483 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.793 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00785 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  26.59
      Log Koc:  1.425 

 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: 2.69 (estimated)

 Volatilization from Water:
    Henry LC:  1.31E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 6.512E+006  hours   (2.713E+005 days)
    Half-Life from Model Lake : 7.104E+007  hours   (2.96E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               3.77  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.66  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       0.00391         11.6         1000       
   Water     19.4            208          1000       
   Soil      80.5            416          1000       
   Sediment  0.151           1.87e+003    0          
     Persistence Time: 458 hr

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