ChemSpider 2D Image | Cyclopropyl(oxo)acetic acid | C5H6O3

Cyclopropyl(oxo)acetic acid

  • Molecular FormulaC5H6O3
  • Average mass114.099 Da
  • Monoisotopic mass114.031693 Da
  • ChemSpider ID11594115

More details:

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

13885-13-7 [RN]
2-cyclopropyl-2-oxoacetic acid
Acide cyclopropyl(oxo)acétique [French] [ACD/IUPAC Name]
Cyclopropaneacetic acid, α-oxo- [ACD/Index Name]
Cyclopropyl(oxo)acetic acid [ACD/IUPAC Name]
Cyclopropyl(oxo)essigsäure [German] [ACD/IUPAC Name]
[13885-13-7] [RN]
2069-48-9 [RN]
2-cyclopropyl-2-oxidanylidene-ethanoic acid
2-CYCLOPROPYL-2-OXOACETICACID
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.4±0.1 g/cm3
    Boiling Point: 195.2±7.0 °C at 760 mmHg
    Vapour Pressure: 0.2±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 47.6±6.0 kJ/mol
    Flash Point: 86.2±14.7 °C
    Index of Refraction: 1.534
    Molar Refractivity: 24.6±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: -0.87
    ACD/LogD (pH 5.5): -3.45
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -4.30
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 54 Å2
    Polarizability: 9.8±0.5 10-24cm3
    Surface Tension: 66.5±3.0 dyne/cm
    Molar Volume: 79.1±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) =  -0.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  229.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  40.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0557  (Modified Grain method)
    Subcooled liquid VP: 0.0769 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):  6.299e+005
       log Kow used: -0.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.2857e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.69E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.328E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.45  (KowWin est)
  Log Kaw used:  -7.161  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.711
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7659
   Biowin2 (Non-Linear Model)     :   0.8841
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3116  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.0687  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6057
   Biowin6 (MITI Non-Linear Model):   0.6704
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8223
 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):  10.3 Pa (0.0769 mm Hg)
  Log Koa (Koawin est  ): 6.711
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.93E-007 
       Octanol/air (Koa) model:  1.26E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.06E-005 
       Mackay model           :  2.34E-005 
       Octanol/air (Koa) model:  0.000101 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.7432 E-12 cm3/molecule-sec
      Half-Life =    14.391 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.7E-005 (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: -0.45 (estimated)

 Volatilization from Water:
    Henry LC:  1.69E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.701E+005  hours   (1.542E+004 days)
    Half-Life from Model Lake : 4.037E+006  hours   (1.682E+005 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       0.0592          345          1000       
   Water     34.3            208          1000       
   Soil      65.5            416          1000       
   Sediment  0.0596          1.87e+003    0          
     Persistence Time: 387 hr

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