ChemSpider 2D Image | palominol | C20H32O

palominol

  • Molecular FormulaC20H32O
  • Average mass288.467 Da
  • Monoisotopic mass288.245331 Da
  • ChemSpider ID9143416

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 2 of 2 defined stereocentres

More details:

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

1-Cyclopentacycloundecenemethanol, 3,3a,4,7,8,11,12,12a-octahydro-α,α,3a,6,10-pentamethyl-, (3aR,5E,9E,12aS)- [ACD/Index Name]
2-[(3aR,5E,9E,12aS)-3a,6,10-Trimethyl-3,3a,4,7,8,11,12,12a-octahydrocyclopenta[11]annulen-1-yl]-2-propanol [German] [ACD/IUPAC Name]
2-[(3aR,5E,9E,12aS)-3a,6,10-Trimethyl-3,3a,4,7,8,11,12,12a-octahydrocyclopenta[11]annulen-1-yl]-2-propanol [ACD/IUPAC Name]
2-[(3aR,5E,9E,12aS)-3a,6,10-Triméthyl-3,3a,4,7,8,11,12,12a-octahydrocyclopenta[11]annulén-1-yl]-2-propanol [French] [ACD/IUPAC Name]
palominol
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL445092/

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

Density: 0.9±0.1 g/cm3
Boiling Point: 392.4±41.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 74.2±6.0 kJ/mol
Flash Point: 133.0±23.9 °C
Index of Refraction: 1.505
Molar Refractivity: 90.5±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 7.56
ACD/LogD (pH 5.5): 6.66
ACD/BCF (pH 5.5): 67323.32
ACD/KOC (pH 5.5): 99444.66
ACD/LogD (pH 7.4): 6.66
ACD/BCF (pH 7.4): 67323.32
ACD/KOC (pH 7.4): 99444.66
Polar Surface Area: 20 Å2
Polarizability: 35.9±0.5 10-24cm3
Surface Tension: 33.0±3.0 dyne/cm
Molar Volume: 305.2±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) =  7.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  365.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  125.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.94E-007  (Modified Grain method)
    Subcooled liquid VP: 1.93E-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):  0.0471
       log Kow used: 7.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.70528 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.28E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.563E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.02  (KowWin est)
  Log Kaw used:  -2.281  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.301
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2423
   Biowin2 (Non-Linear Model)     :   0.0106
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1374  (months      )
   Biowin4 (Primary Survey Model) :   3.1247  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1406
   Biowin6 (MITI Non-Linear Model):   0.0284
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1314
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.000257 Pa (1.93E-006 mm Hg)
  Log Koa (Koawin est  ): 9.301
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0117 
       Octanol/air (Koa) model:  0.000491 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.296 
       Mackay model           :  0.483 
       Octanol/air (Koa) model:  0.0378 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 270.9349 E-12 cm3/molecule-sec
      Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.424 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    93.393753 E-17 cm3/molecule-sec
      Half-Life =     0.012 Days (at 7E11 mol/cm3)
      Half-Life =     17.670 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.389 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.877E+004
      Log Koc:  4.273 

 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 = 4.786 (BCF = 6.11e+004)
       log Kow used: 7.02 (estimated)

 Volatilization from Water:
    Henry LC:  0.000128 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      9.502  hours
    Half-Life from Model Lake :      246.1  hours   (10.25 days)

 Removal In Wastewater Treatment:
    Total removal:              93.86  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.07  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00245         0.225        1000       
   Water     1.56            1.44e+003    1000       
   Soil      31              2.88e+003    1000       
   Sediment  67.5            1.3e+004     0          
     Persistence Time: 4.49e+003 hr

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