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Search term: C6H8O4 (Found by synonym)

ChemSpider 2D Image | 1-Methyl-1,2-cyclopropanedicarboxylic acid  | C6H8O4

1-Methyl-1,2-cyclopropanedicarboxylic acid

  • Molecular FormulaC6H8O4
  • Average mass144.125 Da
  • Monoisotopic mass144.042252 Da
  • ChemSpider ID492606

More details:






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

1,2-Cyclopropanedicarboxylic acid, 1-methyl- [ACD/Index Name]
1-Methyl-1,2-cyclopropandicarbonsäure [German] [ACD/IUPAC Name]
1-Methyl-1,2-cyclopropanedicarboxylic acid [ACD/IUPAC Name]
1-Methylcyclopropane-1,2-dicarboxylic acid
Acide 1-méthyl-1,2-cyclopropanedicarboxylique [French] [ACD/IUPAC Name]
1,2-CYCLOPROPANEDICARBOXYLIC ACID, 1-METHYL-, TRANS-
1-Methyl-1,2-cis-cyclopropane dicarboxylic acid
1-Methyl-1,2-trans-cyclopropane dicarboxylic acid
82235-80-1 [RN]
C6H8O4

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

Density: 1.5±0.1 g/cm3
Boiling Point: 284.1±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 57.6±6.0 kJ/mol
Flash Point: 139.8±19.1 °C
Index of Refraction: 1.551
Molar Refractivity: 30.7±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -0.51
ACD/LogD (pH 5.5): -1.84
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.66
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 75 Å2
Polarizability: 12.2±0.5 10-24cm3
Surface Tension: 71.2±3.0 dyne/cm
Molar Volume: 96.2±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) =  -0.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  301.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  107.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000288  (Modified Grain method)
    Subcooled liquid VP: 0.00185 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):  2.288e+005
       log Kow used: -0.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0239e+005 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 :   4.20E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.387E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.07  (KowWin est)
  Log Kaw used:  -9.765  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.695
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6404
   Biowin2 (Non-Linear Model)     :   0.6283
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3978  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.2575  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7459
   Biowin6 (MITI Non-Linear Model):   0.7612
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7153
 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):  0.247 Pa (0.00185 mm Hg)
  Log Koa (Koawin est  ): 9.695
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.22E-005 
       Octanol/air (Koa) model:  0.00122 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000439 
       Mackay model           :  0.000972 
       Octanol/air (Koa) model:  0.0887 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.2796 E-12 cm3/molecule-sec
      Half-Life =     8.359 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =   100.309 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000706 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  18.01
      Log Koc:  1.255 

 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: -0.07 (estimated)

 Volatilization from Water:
    Henry LC:  4.2E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.674E+008  hours   (6.973E+006 days)
    Half-Life from Model Lake : 1.826E+009  hours   (7.607E+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       0.000148        201          1000       
   Water     34.1            208          1000       
   Soil      65.8            416          1000       
   Sediment  0.0595          1.87e+003    0          
     Persistence Time: 389 hr




                    

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