ChemSpider 2D Image | 4-Oxo-1-adamantanecarboxylic acid | C11H14O3

4-Oxo-1-adamantanecarboxylic acid

  • Molecular FormulaC11H14O3
  • Average mass194.227 Da
  • Monoisotopic mass194.094299 Da
  • ChemSpider ID2119239

More details:

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

4-Oxo-1-adamantancarbonsäure [German] [ACD/IUPAC Name]
4-Oxo-1-adamantanecarboxylic acid [ACD/IUPAC Name]
4-Oxoadamantane-1-carboxylic acid
56674-87-4 [RN]
Acide 4-oxo-1-adamantanecarboxylique [French] [ACD/IUPAC Name]
Tricyclo[3.3.1.13,7]decane-1-carboxylic acid, 4-oxo- [ACD/Index Name]
[56674-87-4] [RN]
1-Carboxy-4-adamantanone
1-Carboxy-4-oxoadamantane
1-carboxyadamantan-4-one
More...

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

ChemDiv3_000437 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 367.6±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 67.5±6.0 kJ/mol
Flash Point: 190.3±22.4 °C
Index of Refraction: 1.592
Molar Refractivity: 48.4±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.57
ACD/LogD (pH 5.5): -0.12
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 6.61
ACD/LogD (pH 7.4): -1.92
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 54 Å2
Polarizability: 19.2±0.5 10-24cm3
Surface Tension: 61.1±3.0 dyne/cm
Molar Volume: 143.0±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) =  1.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  330.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  119.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.47E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000384 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):  3318
       log Kow used: 1.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9076 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 :   2.30E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.443E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.81  (KowWin est)
  Log Kaw used:  -8.027  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.837
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5507
   Biowin2 (Non-Linear Model)     :   0.2171
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8999  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7774  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6368
   Biowin6 (MITI Non-Linear Model):   0.5199
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1850
 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):  0.0512 Pa (0.000384 mm Hg)
  Log Koa (Koawin est  ): 9.837
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.86E-005 
       Octanol/air (Koa) model:  0.00169 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00211 
       Mackay model           :  0.00467 
       Octanol/air (Koa) model:  0.119 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.8673 E-12 cm3/molecule-sec
      Half-Life =     0.384 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.606 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00339 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  13.71
      Log Koc:  1.137 

 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: 1.81 (estimated)

 Volatilization from Water:
    Henry LC:  2.3E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.548E+006  hours   (1.478E+005 days)
    Half-Life from Model Lake :  3.87E+007  hours   (1.613E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.10  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.01  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       0.00455         9.21         1000       
   Water     25.1            360          1000       
   Soil      74.8            720          1000       
   Sediment  0.0737          3.24e+003    0          
     Persistence Time: 686 hr

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