ChemSpider 2D Image | Isoabienol | C20H34O

Isoabienol

  • Molecular FormulaC20H34O
  • Average mass290.483 Da
  • Monoisotopic mass290.260956 Da
  • ChemSpider ID9395061

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(1R,2R,4aS,8aS)-2,5,5,8a-Tetramethyl-1-(3-methylen-4-penten-1-yl)decahydro-2-naphthalinol [German] [ACD/IUPAC Name]
(1R,2R,4aS,8aS)-2,5,5,8a-Tétraméthyl-1-(3-méthylène-4-pentén-1-yl)décahydro-2-naphtalénol [French] [ACD/IUPAC Name]
(1R,2R,4aS,8aS)-2,5,5,8a-Tetramethyl-1-(3-methylene-4-penten-1-yl)decahydro-2-naphthalenol [ACD/IUPAC Name]
10207-79-1 [RN]
2-Naphthalenol, decahydro-2,5,5,8a-tetramethyl-1-(3-methylene-4-penten-1-yl)-, (1R,2R,4aS,8aS)- [ACD/Index Name]
Isoabienol
(+)-Isoabeinol
(1R,2R,4aS,8aS)-2,5,5,8a-tetramethyl-1-(3-methylidenepent-4-enyl)-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol

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

ZINC04073913 [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: 368.2±11.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 71.1±6.0 kJ/mol
    Flash Point: 161.4±11.5 °C
    Index of Refraction: 1.482
    Molar Refractivity: 91.5±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 7.13
    ACD/LogD (pH 5.5): 6.48
    ACD/BCF (pH 5.5): 49844.26
    ACD/KOC (pH 5.5): 80192.77
    ACD/LogD (pH 7.4): 6.48
    ACD/BCF (pH 7.4): 49844.26
    ACD/KOC (pH 7.4): 80192.77
    Polar Surface Area: 20 Å2
    Polarizability: 36.3±0.5 10-24cm3
    Surface Tension: 32.0±3.0 dyne/cm
    Molar Volume: 320.6±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) =  7.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  343.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  113.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.08E-006  (Modified Grain method)
    Subcooled liquid VP: 8.02E-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):  0.03955
       log Kow used: 7.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.066717 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.09E-005  atm-m3/mole
   Group Method:   4.45E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.044E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.09  (KowWin est)
  Log Kaw used:  -2.604  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.694
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0575
   Biowin2 (Non-Linear Model)     :   0.0019
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9209  (months      )
   Biowin4 (Primary Survey Model) :   2.9683  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3057
   Biowin6 (MITI Non-Linear Model):   0.0653
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3217
 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):  0.00107 Pa (8.02E-006 mm Hg)
  Log Koa (Koawin est  ): 9.694
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00281 
       Octanol/air (Koa) model:  0.00121 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.092 
       Mackay model           :  0.183 
       Octanol/air (Koa) model:  0.0885 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 133.5014 E-12 cm3/molecule-sec
      Half-Life =     0.080 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.961 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.400000 E-17 cm3/molecule-sec
      Half-Life =     0.819 Days (at 7E11 mol/cm3)
      Half-Life =     19.646 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.138 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.683E+004
      Log Koc:  4.226 

 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 = 4.683 (BCF = 4.819e+004)
       log Kow used: 7.09 (estimated)

 Volatilization from Water:
    Henry LC:  4.45E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:        226  hours   (9.416 days)
    Half-Life from Model Lake :       2608  hours   (108.7 days)

 Removal In Wastewater Treatment:
    Total removal:              93.88  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.10  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       0.0178          1.75         1000       
   Water     1.54            1.44e+003    1000       
   Soil      30.4            2.88e+003    1000       
   Sediment  68              1.3e+004     0          
     Persistence Time: 4.58e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement