ChemSpider 2D Image | 1,1,2-Cyclopropanetricarboxylic acid | C6H6O6

1,1,2-Cyclopropanetricarboxylic acid

  • Molecular FormulaC6H6O6
  • Average mass174.108 Da
  • Monoisotopic mass174.016434 Da
  • ChemSpider ID200408

More details:

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

1,1,2-Cyclopropanetricarboxylic acid [ACD/Index Name] [ACD/IUPAC Name]
1,1,2-Cyclopropantricarbonsäure [German] [ACD/IUPAC Name]
Acide 1,1,2-cyclopropanetricarboxylique [French] [ACD/IUPAC Name]
cyclopropane-1,1,2-tricarboxylic acid
702-90-9 [RN]
MFCD00185864

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

NSC24681 [DBID]

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

Density: 2.0±0.1 g/cm3
Boiling Point: 397.2±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 71.1±6.0 kJ/mol
Flash Point: 208.2±24.4 °C
Index of Refraction: 1.645
Molar Refractivity: 32.1±0.3 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: -1.47
ACD/LogD (pH 5.5): -5.66
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -6.61
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 112 Å2
Polarizability: 12.7±0.5 10-24cm3
Surface Tension: 135.2±3.0 dyne/cm
Molar Volume: 88.4±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) =  -1.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  376.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  155.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.4E-006  (Modified Grain method)
    Subcooled liquid VP: 3E-005 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):  1e+006
       log Kow used: -1.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.5918e+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 :   2.35E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.207E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.31  (KowWin est)
  Log Kaw used:  -15.017  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.707
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6988
   Biowin2 (Non-Linear Model)     :   0.6775
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.6961  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.5998  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8374
   Biowin6 (MITI Non-Linear Model):   0.8036
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9816
 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):  0.004 Pa (3E-005 mm Hg)
  Log Koa (Koawin est  ): 13.707
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00075 
       Octanol/air (Koa) model:  12.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0264 
       Mackay model           :  0.0566 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.6323 E-12 cm3/molecule-sec
      Half-Life =     6.553 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    78.633 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0415 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  57.15
      Log Koc:  1.757 

 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: -1.31 (estimated)

 Volatilization from Water:
    Henry LC:  2.35E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.287E+013  hours   (1.37E+012 days)
    Half-Life from Model Lake : 3.586E+014  hours   (1.494E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       8.55e-010       157          1000       
   Water     34.4            208          1000       
   Soil      65.5            416          1000       
   Sediment  0.0596          1.87e+003    0          
     Persistence Time: 387 hr

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