ChemSpider 2D Image | Feist's acid | C6H6O4

Feist's acid

  • Molecular FormulaC6H6O4
  • Average mass142.109 Da
  • Monoisotopic mass142.026611 Da
  • ChemSpider ID643905

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(1S,2S)-3-Methylen-1,2-cyclopropandicarbonsäure [German] [ACD/IUPAC Name]
(1S,2S)-3-Methylene-1,2-cyclopropanedicarboxylic acid [ACD/IUPAC Name]
1,2-Cyclopropanedicarboxylic acid, 3-methylene-, (1S,2S)- [ACD/Index Name]
148152-68-5 [RN]
207-874-4 [EINECS]
3-Methylene-trans-1,2-cyclopropanedicarboxylic acid
499-02-5 [RN]
Acide (1S,2S)-3-méthylène-1,2-cyclopropanedicarboxylique [French] [ACD/IUPAC Name]
Feist's acid
L3YTJ AU1 BVQ CVQ &&(1S,3S)- trans Form [WLN]
More...

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 309.2±30.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 60.5±6.0 kJ/mol
    Flash Point: 155.0±21.1 °C
    Index of Refraction: 1.556
    Molar Refractivity: 30.6±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: -0.65
    ACD/LogD (pH 5.5): -2.57
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -4.87
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 75 Å2
    Polarizability: 12.1±0.5 10-24cm3
    Surface Tension: 61.4±5.0 dyne/cm
    Molar Volume: 95.2±5.0 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) =  -0.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  305.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  106.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000237  (Modified Grain method)
    Subcooled liquid VP: 0.00149 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):  2.538e+005
       log Kow used: -0.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  72710 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 :   3.70E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.746E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.11  (KowWin est)
  Log Kaw used:  -9.820  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.710
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8253
   Biowin2 (Non-Linear Model)     :   0.9069
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.6143  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.4138  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6889
   Biowin6 (MITI Non-Linear Model):   0.6202
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.1415
 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):  0.199 Pa (0.00149 mm Hg)
  Log Koa (Koawin est  ): 9.710
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.51E-005 
       Octanol/air (Koa) model:  0.00126 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000545 
       Mackay model           :  0.00121 
       Octanol/air (Koa) model:  0.0915 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  52.5116 E-12 cm3/molecule-sec
      Half-Life =     0.204 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.444 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 0.000876 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  19.65
      Log Koc:  1.293 

 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: -0.11 (estimated)

 Volatilization from Water:
    Henry LC:  3.7E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.886E+008  hours   (7.86E+006 days)
    Half-Life from Model Lake : 2.058E+009  hours   (8.574E+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       0.00013         4.03         1000       
   Water     34.1            208          1000       
   Soil      65.8            416          1000       
   Sediment  0.0595          1.87e+003    0          
     Persistence Time: 388 hr

    Click to predict properties on the Chemicalize site


    Advertisement