ChemSpider 2D Image | 6-(Pentacyclo[6.4.0.0~2,7~.0~3,6~.0~9,12~]dodec-4-yl)-1-hexanol | C18H28O

6-(Pentacyclo[6.4.0.02,7.03,6.09,12]dodec-4-yl)-1-hexanol

  • Molecular FormulaC18H28O
  • Average mass260.414 Da
  • Monoisotopic mass260.214020 Da
  • ChemSpider ID9952092

More details:

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

6-(Pentacyclo[6.4.0.02,7.03,6.09,12]dodec-4-yl)-1-hexanol [ACD/IUPAC Name]
6-(Pentacyclo[6.4.0.02,7.03,6.09,12]dodec-4-yl)-1-hexanol [German] [ACD/IUPAC Name]
6-(Pentacyclo[6.4.0.02,7.03,6.09,12]dodéc-4-yl)-1-hexanol [French] [ACD/IUPAC Name]
Pentacyclo[6.4.0.02,7.03,6.09,12]dodecane-4-hexanol [ACD/Index Name]
6-(pentacyclo[6.4.0.0(2,7).0(3,6).0(9,12)]dodec-4-yl)hexan-1-ol
6-[5]-ladderane-1-hexanol

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

Density: 1.1±0.1 g/cm3
Boiling Point: 368.6±10.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 71.2±6.0 kJ/mol
Flash Point: 177.1±9.1 °C
Index of Refraction: 1.560
Molar Refractivity: 76.9±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.07
ACD/LogD (pH 5.5): 5.09
ACD/BCF (pH 5.5): 4331.36
ACD/KOC (pH 5.5): 13953.69
ACD/LogD (pH 7.4): 5.09
ACD/BCF (pH 7.4): 4331.36
ACD/KOC (pH 7.4): 13953.69
Polar Surface Area: 20 Å2
Polarizability: 30.5±0.5 10-24cm3
Surface Tension: 44.6±3.0 dyne/cm
Molar Volume: 238.1±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) =  5.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  347.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  114.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.91E-007  (Modified Grain method)
    Subcooled liquid VP: 6E-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):  2.815
       log Kow used: 5.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.019716 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.54E-006  atm-m3/mole
   Group Method:   1.28E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.629E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.12  (KowWin est)
  Log Kaw used:  -3.645  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.765
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7823
   Biowin2 (Non-Linear Model)     :   0.6055
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7836  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6015  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5662
   Biowin6 (MITI Non-Linear Model):   0.1339
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.1198
 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):  0.0008 Pa (6E-006 mm Hg)
  Log Koa (Koawin est  ): 8.765
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00375 
       Octanol/air (Koa) model:  0.000143 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.119 
       Mackay model           :  0.231 
       Octanol/air (Koa) model:  0.0113 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.5993 E-12 cm3/molecule-sec
      Half-Life =     0.575 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.901 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.175 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.289E+004
      Log Koc:  4.110 

 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 = 3.246 (BCF = 1761)
       log Kow used: 5.12 (estimated)

 Volatilization from Water:
    Henry LC:  1.28E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       7383  hours   (307.6 days)
    Half-Life from Model Lake : 8.068E+004  hours   (3362 days)

 Removal In Wastewater Treatment:
    Total removal:              81.16  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    80.46  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       0.586           13.8         1000       
   Water     15.2            360          1000       
   Soil      61.9            720          1000       
   Sediment  22.4            3.24e+003    0          
     Persistence Time: 692 hr

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