ChemSpider 2D Image | Guaiol | C15H26O


  • Molecular FormulaC15H26O
  • Average mass222.366 Da
  • Monoisotopic mass222.198364 Da
  • ChemSpider ID198233
  • defined stereocentres - 3 of 3 defined stereocentres

More details:

Featured data source

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

2-[(3S,5R,8S)-3,8-Dimethyl-1,2,3,4,5,6,7,8-octahydro-5-azulenyl]-2-propanol [ACD/IUPAC Name]
2-[(3S,5R,8S)-3,8-Dimethyl-1,2,3,4,5,6,7,8-octahydro-5-azulenyl]-2-propanol [German] [ACD/IUPAC Name]
2-[(3S,5R,8S)-3,8-Diméthyl-1,2,3,4,5,6,7,8-octahydro-5-azulényl]-2-propanol [French] [ACD/IUPAC Name]
489-86-1 [RN]
5-Azulenemethanol, 1,2,3,4,5,6,7,8-octahydro-α,α,3,8-tetramethyl-, (3S,5R,8S)- [ACD/Index Name]

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

29242_FLUKA [DBID]
50900_FLUKA [DBID]
C09676 [DBID]
KBio3_002822 [DBID]
NSC19941 [DBID]
Spectrum3_001870 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Compound Source:

      Callitris intratropica, Eucalyptus maculata, Drimys lancelolata Rudolf Boehm Institute [01800009]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 288.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 61.2±6.0 kJ/mol
Flash Point: 113.6±15.6 °C
Index of Refraction: 1.503
Molar Refractivity: 68.3±0.4 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.81
ACD/LogD (pH 5.5): 4.56
ACD/BCF (pH 5.5): 1725.42
ACD/KOC (pH 5.5): 7220.50
ACD/LogD (pH 7.4): 4.56
ACD/BCF (pH 7.4): 1725.42
ACD/KOC (pH 7.4): 7220.50
Polar Surface Area: 20 Å2
Polarizability: 27.1±0.5 10-24cm3
Surface Tension: 34.2±5.0 dyne/cm
Molar Volume: 231.3±5.0 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) =  5.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  297.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  76.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.63E-005  (Modified Grain method)
    MP  (exp database):  91 deg C
    Subcooled liquid VP: 0.000157 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):  3.61
       log Kow used: 5.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  23.236 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.39E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.942E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.24  (KowWin est)
  Log Kaw used:  -2.858  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.098
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4577
   Biowin2 (Non-Linear Model)     :   0.1333
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4956  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3735  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2558
   Biowin6 (MITI Non-Linear Model):   0.0677
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2982
 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):  0.0209 Pa (0.000157 mm Hg)
  Log Koa (Koawin est  ): 8.098
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000143 
       Octanol/air (Koa) model:  3.08E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00515 
       Mackay model           :  0.0113 
       Octanol/air (Koa) model:  0.00245 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 132.1891 E-12 cm3/molecule-sec
      Half-Life =     0.081 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.971 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   120.000000 E-17 cm3/molecule-sec
      Half-Life =     0.010 Days (at 7E11 mol/cm3)
      Half-Life =     13.752 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00824 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1084
      Log Koc:  3.035 

 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 = 3.336 (BCF = 2169)
       log Kow used: 5.24 (estimated)

 Volatilization from Water:
    Henry LC:  3.39E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      27.28  hours   (1.137 days)
    Half-Life from Model Lake :      422.6  hours   (17.61 days)

 Removal In Wastewater Treatment:
    Total removal:              84.05  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    83.13  percent
    Total to Air:                0.20  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00719         0.205        1000       
   Water     8.97            900          1000       
   Soil      56.9            1.8e+003     1000       
   Sediment  34.1            8.1e+003     0          
     Persistence Time: 1.52e+003 hr


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