ChemSpider 2D Image | Dehydroabietol | C20H30O

Dehydroabietol

  • Molecular FormulaC20H30O
  • Average mass286.452 Da
  • Monoisotopic mass286.229675 Da
  • ChemSpider ID10263945

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

1-Phenanthrenemethanol, 1,2,3,4,4a,9,10,10a-octahydro-1,4a-dimethyl-7-(1-methylethyl)-, (1R,4aS,10aR)- [ACD/Index Name]
223-217-4 [EINECS]
Abieta-8,11,13-trien-18-ol [ACD/IUPAC Name]
Abieta-8,11,13-trien-18-ol [German] [ACD/IUPAC Name]
Abiéta-8,11,13-trién-18-ol [French] [ACD/IUPAC Name]
Dehydroabeityl alcohol
Dehydroabietol
DEHYDROABIETYL ALCOHOL
Podocarpa-8,11,13-trien-15-ol, 13-isopropyl-
[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methanol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

VAD5Q9VDSM [DBID]
2563914 [DBID]
UNII:VAD5Q9VDSM [DBID]
UNII-VAD5Q9VDSM [DBID]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 389.4±11.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 67.4±3.0 kJ/mol
    Flash Point: 136.2±15.1 °C
    Index of Refraction: 1.527
    Molar Refractivity: 89.2±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 1
    ACD/LogP: 6.35
    ACD/LogD (pH 5.5): 5.92
    ACD/BCF (pH 5.5): 18705.75
    ACD/KOC (pH 5.5): 39761.83
    ACD/LogD (pH 7.4): 5.92
    ACD/BCF (pH 7.4): 18705.75
    ACD/KOC (pH 7.4): 39761.83
    Polar Surface Area: 20 Å2
    Polarizability: 35.4±0.5 10-24cm3
    Surface Tension: 39.0±3.0 dyne/cm
    Molar Volume: 290.1±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) =  6.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  375.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  132.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.87E-008  (Modified Grain method)
    Subcooled liquid VP: 9.37E-007 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):  0.2007
       log Kow used: 6.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.23626 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.16E-006  atm-m3/mole
   Group Method:   5.48E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.478E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.29  (KowWin est)
  Log Kaw used:  -4.324  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.614
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5114
   Biowin2 (Non-Linear Model)     :   0.0968
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1522  (months      )
   Biowin4 (Primary Survey Model) :   3.1200  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2579
   Biowin6 (MITI Non-Linear Model):   0.1072
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9220
 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):  0.000125 Pa (9.37E-007 mm Hg)
  Log Koa (Koawin est  ): 10.614
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.024 
       Octanol/air (Koa) model:  0.0101 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.464 
       Mackay model           :  0.658 
       Octanol/air (Koa) model:  0.447 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  30.9709 E-12 cm3/molecule-sec
      Half-Life =     0.345 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.144 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.561 (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 = 3.496 (BCF = 3136)
       log Kow used: 6.29 (estimated)

 Volatilization from Water:
    Henry LC:  5.48E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.808E+004  hours   (753.5 days)
    Half-Life from Model Lake : 1.974E+005  hours   (8226 days)

 Removal In Wastewater Treatment:
    Total removal:              93.06  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.29  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       0.0553          8.29         1000       
   Water     2.13            1.44e+003    1000       
   Soil      38.3            2.88e+003    1000       
   Sediment  59.5            1.3e+004     0          
     Persistence Time: 4.56e+003 hr

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