ChemSpider 2D Image | Tetrahydroabietyl alcohol | C20H36O

Tetrahydroabietyl alcohol

  • Molecular FormulaC20H36O
  • Average mass292.499 Da
  • Monoisotopic mass292.276611 Da
  • ChemSpider ID102563

  • defined stereocentres - 4 of 6 defined stereocentres

More details:

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

Tetrahydroabietyl alcohol
(1R,4aR,4bS,10aR)-Tetradecahydro-1,4a-dimethyl-7-(1-methylethyl)-1-phenanthrenemethanol
(8x,13x)-abietan-18-ol
(8ξ,13ξ)-Abietan-18-ol [ACD/IUPAC Name]
(8ξ,13ξ)-Abietan-18-ol [German] [ACD/IUPAC Name]
(8ξ,13ξ)-Abiétan-18-ol [French] [ACD/IUPAC Name]
13393-93-6 [RN]
1-Phenanthrenemethanol, tetradecahydro-1,4a-dimethyl-7-(1-methylethyl)-, (1R,4aR,4bS,10aR)- [ACD/Index Name]
2RMS84XMDF
UNII:2RMS84XMDF
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AI3-04505 [DBID]

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

    Density: 0.9±0.1 g/cm3
    Boiling Point: 375.5±10.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 72.1±6.0 kJ/mol
    Flash Point: 175.8±9.1 °C
    Index of Refraction: 1.484
    Molar Refractivity: 90.0±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 1
    ACD/LogP: 7.36
    ACD/LogD (pH 5.5): 6.64
    ACD/BCF (pH 5.5): 65761.79
    ACD/KOC (pH 5.5): 97788.18
    ACD/LogD (pH 7.4): 6.64
    ACD/BCF (pH 7.4): 65761.79
    ACD/KOC (pH 7.4): 97788.18
    Polar Surface Area: 20 Å2
    Polarizability: 35.7±0.5 10-24cm3
    Surface Tension: 31.1±3.0 dyne/cm
    Molar Volume: 314.3±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) =  6.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  359.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  117.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.34E-007  (Modified Grain method)
    Subcooled liquid VP: 2.73E-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):  0.1494
       log Kow used: 6.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.11233 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.03E-005  atm-m3/mole
   Group Method:   1.34E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.604E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.40  (KowWin est)
  Log Kaw used:  -2.687  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.087
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3992
   Biowin2 (Non-Linear Model)     :   0.0301
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2885  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2483  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3463
   Biowin6 (MITI Non-Linear Model):   0.0883
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9601
 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):  0.000364 Pa (2.73E-006 mm Hg)
  Log Koa (Koawin est  ): 9.087
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00824 
       Octanol/air (Koa) model:  0.0003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.229 
       Mackay model           :  0.397 
       Octanol/air (Koa) model:  0.0234 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  32.9609 E-12 cm3/molecule-sec
      Half-Life =     0.325 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.894 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.313 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.347E+004
      Log Koc:  4.371 

 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 = 4.231 (BCF = 1.7e+004)
       log Kow used: 6.40 (estimated)

 Volatilization from Water:
    Henry LC:  1.34E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      76.47  hours   (3.186 days)
    Half-Life from Model Lake :      977.7  hours   (40.74 days)

 Removal In Wastewater Treatment:
    Total removal:              93.28  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.50  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       0.111           7.79         1000       
   Water     2.8             900          1000       
   Soil      32.6            1.8e+003     1000       
   Sediment  64.5            8.1e+003     0          
     Persistence Time: 2.83e+003 hr

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