ChemSpider 2D Image | 8-(Pentacyclo[6.4.0.0~2,7~.0~3,6~.0~9,12~]dodec-4-yl)octanoic acid | C20H30O2

8-(Pentacyclo[6.4.0.02,7.03,6.09,12]dodec-4-yl)octanoic acid

  • Molecular FormulaC20H30O2
  • Average mass302.451 Da
  • Monoisotopic mass302.224579 Da
  • ChemSpider ID21237774

More details:

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

8-(Pentacyclo[6.4.0.02,7.03,6.09,12]dodec-4-yl)octanoic acid [ACD/IUPAC Name]
8-(Pentacyclo[6.4.0.02,7.03,6.09,12]dodec-4-yl)octansäure [German] [ACD/IUPAC Name]
Acide 8-(pentacyclo[6.4.0.02,7.03,6.09,12]dodéc-4-yl)octanoïque [French] [ACD/IUPAC Name]
Pentacyclo[6.4.0.02,7.03,6.09,12]dodecane-4-octanoic acid [ACD/Index Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 419.7±13.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 73.9±6.0 kJ/mol
Flash Point: 198.7±11.2 °C
Index of Refraction: 1.556
Molar Refractivity: 86.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 6.04
ACD/LogD (pH 5.5): 5.10
ACD/BCF (pH 5.5): 2855.19
ACD/KOC (pH 5.5): 6148.33
ACD/LogD (pH 7.4): 3.31
ACD/BCF (pH 7.4): 45.80
ACD/KOC (pH 7.4): 98.63
Polar Surface Area: 37 Å2
Polarizability: 34.2±0.5 10-24cm3
Surface Tension: 46.4±3.0 dyne/cm
Molar Volume: 268.2±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) =  4.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  398.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  152.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.55E-007  (Modified Grain method)
    Subcooled liquid VP: 9.05E-006 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):  1.693
       log Kow used: 4.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.31026 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 :   1.50E-006  atm-m3/mole
   Group Method:   1.54E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.070E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.97  (KowWin est)
  Log Kaw used:  -4.212  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.182
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6762
   Biowin2 (Non-Linear Model)     :   0.3445
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8954  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7969  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5106
   Biowin6 (MITI Non-Linear Model):   0.0744
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.1998
 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):  0.00121 Pa (9.05E-006 mm Hg)
  Log Koa (Koawin est  ): 9.182
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00249 
       Octanol/air (Koa) model:  0.000373 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0824 
       Mackay model           :  0.166 
       Octanol/air (Koa) model:  0.029 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.3219 E-12 cm3/molecule-sec
      Half-Life =     0.747 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.962 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.124 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.974E+004
      Log Koc:  4.599 

 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: 4.97 (estimated)

 Volatilization from Water:
    Henry LC:  1.54E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 6.612E+004  hours   (2755 days)
    Half-Life from Model Lake : 7.215E+005  hours   (3.006E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              76.73  percent
    Total biodegradation:        0.67  percent
    Total sludge adsorption:    76.06  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       0.206           17.9         1000       
   Water     13.8            360          1000       
   Soil      71.1            720          1000       
   Sediment  14.8            3.24e+003    0          
     Persistence Time: 817 hr

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