ChemSpider 2D Image | 4-Pentylbicyclo[2.2.2]octane-1-carboxylic acid | C14H24O2

4-Pentylbicyclo[2.2.2]octane-1-carboxylic acid

  • Molecular FormulaC14H24O2
  • Average mass224.339 Da
  • Monoisotopic mass224.177628 Da
  • ChemSpider ID3449898

More details:

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

4-Pentylbicyclo[2.2.2]octan-1-carbonsäure [German] [ACD/IUPAC Name]
4-Pentylbicyclo[2.2.2]octane-1-carboxylic acid [ACD/IUPAC Name]
Acide 4-pentylbicyclo[2.2.2]octane-1-carboxylique [French] [ACD/IUPAC Name]
Bicyclo[2.2.2]octane-1-carboxylic acid, 4-pentyl- [ACD/Index Name]
1-pentylbicyclo[2.2.2]octane-4-carboxylic acid
4-pentylbicyclo(2,2,2)octane-1-carboxylic acid
4-PentYl-Bicyclo[2.2.2]Octane-1-Carboxylic Acid
4-pentylbicyclo[2.2.2]octanecarboxylic acid
73152-70-2 [RN]
MFCD01104180

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

393363_SIAL [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 345.2±10.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 64.7±6.0 kJ/mol
    Flash Point: 165.4±13.7 °C
    Index of Refraction: 1.517
    Molar Refractivity: 64.1±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.78
    ACD/LogD (pH 5.5): 3.76
    ACD/BCF (pH 5.5): 315.37
    ACD/KOC (pH 5.5): 1498.28
    ACD/LogD (pH 7.4): 2.02
    ACD/BCF (pH 7.4): 5.72
    ACD/KOC (pH 7.4): 27.18
    Polar Surface Area: 37 Å2
    Polarizability: 25.4±0.5 10-24cm3
    Surface Tension: 44.3±3.0 dyne/cm
    Molar Volume: 211.8±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) =  5.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  328.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  111.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.93E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000422 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):  2.99
       log Kow used: 5.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14.854 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 :   3.19E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.855E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.19  (KowWin est)
  Log Kaw used:  -3.885  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.075
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4540
   Biowin2 (Non-Linear Model)     :   0.2429
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9421  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8718  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6775
   Biowin6 (MITI Non-Linear Model):   0.7573
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6590
 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):  0.0563 Pa (0.000422 mm Hg)
  Log Koa (Koawin est  ): 9.075
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.33E-005 
       Octanol/air (Koa) model:  0.000292 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00192 
       Mackay model           :  0.00425 
       Octanol/air (Koa) model:  0.0228 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.5535 E-12 cm3/molecule-sec
      Half-Life =     0.735 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.819 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00308 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  844.9
      Log Koc:  2.927 

 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 = 0.750 (BCF = 5.623)
       log Kow used: 5.19 (estimated)

 Volatilization from Water:
    Henry LC:  3.19E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      276.4  hours   (11.52 days)
    Half-Life from Model Lake :       3141  hours   (130.9 days)

 Removal In Wastewater Treatment:
    Total removal:              82.89  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    82.16  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.05            17.6         1000       
   Water     15.9            360          1000       
   Soil      55.8            720          1000       
   Sediment  27.2            3.24e+003    0          
     Persistence Time: 631 hr

    Click to predict properties on the Chemicalize site


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