ChemSpider 2D Image | Camphoronic Acid | C9H14O6

Camphoronic Acid

  • Molecular FormulaC9H14O6
  • Average mass218.204 Da
  • Monoisotopic mass218.079041 Da
  • ChemSpider ID92863

More details:

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

(-)-2,3-Dimethyl-1,2,3-butanetricarboxylic acid
1,2,3-Butanetricarboxylic acid, 2,3-dimethyl- [ACD/Index Name]
2,3-Dimethyl-1,2,3-butanetricarboxylic acid [ACD/IUPAC Name]
2,3-Dimethyl-1,2,3-butantricarbonsäure [German] [ACD/IUPAC Name]
2,3-Dimethylbutane-1,2,3-tricarboxylic acid
219-192-4 [EINECS]
2385-74-2 [RN]
Acide 2,3-diméthyl-1,2,3-butanetricarboxylique [French] [ACD/IUPAC Name]
Camphoronic Acid
1-CAMPHORONIC ACID
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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: 291.5±20.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 58.4±6.0 kJ/mol
    Flash Point: 144.3±18.3 °C
    Index of Refraction: 1.512
    Molar Refractivity: 48.4±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 3
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: -0.28
    ACD/LogD (pH 5.5): -3.14
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -4.97
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 112 Å2
    Polarizability: 19.2±0.5 10-24cm3
    Surface Tension: 58.7±3.0 dyne/cm
    Molar Volume: 161.1±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) =  0.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  396.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  164.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.84E-007  (Modified Grain method)
    Subcooled liquid VP: 1.03E-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):  5.426e+004
       log Kow used: 0.24 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1.69e+005 mg/L (20 deg C)
        Exper. Ref:  BEILSTEIN
     Water Sol (Exper. database match) =  1.11e+005 mg/L (16 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  19626 mg/L
    Wat Sol (Exper. database match) =  169000.00
       Exper. Ref:  BEILSTEIN
    Wat Sol (Exper. database match) =  111000.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.25E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.032E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.24  (KowWin est)
  Log Kaw used:  -14.292  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.532
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4939
   Biowin2 (Non-Linear Model)     :   0.1670
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3865  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.3827  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7923
   Biowin6 (MITI Non-Linear Model):   0.7142
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5152
 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):  0.00137 Pa (1.03E-005 mm Hg)
  Log Koa (Koawin est  ): 14.532
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00218 
       Octanol/air (Koa) model:  83.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0731 
       Mackay model           :  0.149 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.9235 E-12 cm3/molecule-sec
      Half-Life =     3.659 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    43.904 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.111 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  227.4
      Log Koc:  2.357 

 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: 0.24 (estimated)

 Volatilization from Water:
    Henry LC:  1.25E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.919E+012  hours   (2.883E+011 days)
    Half-Life from Model Lake : 7.548E+013  hours   (3.145E+012 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       4.8e-009        87.8         1000       
   Water     33.8            208          1000       
   Soil      66.2            416          1000       
   Sediment  0.0593          1.87e+003    0          
     Persistence Time: 390 hr

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