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]
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    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
    
    
    
    
                        

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