ChemSpider 2D Image | cis-abienol | C20H34O

cis-abienol

  • Molecular FormulaC20H34O
  • Average mass290.483 Da
  • Monoisotopic mass290.260956 Da
  • ChemSpider ID558833
  • Double-bond stereo - Double-bond stereo

    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-Tétraméthyl-1-[(2Z)-3-méthyl-2,4-pentadién-1-yl]décahydro-2-naphtalénol [French] [ACD/IUPAC Name]
(1R,2R,4aS,8aS)-2,5,5,8a-Tetramethyl-1-[(2Z)-3-methyl-2,4-pentadien-1-yl]decahydro-2-naphthalenol [ACD/IUPAC Name]
(1R,2R,4aS,8aS)-2,5,5,8a-Tetramethyl-1-[(2Z)-3-methyl-2,4-pentadien-1-yl]decahydro-2-naphthalinol [German] [ACD/IUPAC Name]
(1R,2R,4aS,8aS)-2,5,5,8a-Tetramethyl-1-[(2Z)-3-methylpenta-2,4-dien-1-yl]decahydronaphthalen-2-ol
17990-16-8 [RN]
2-Naphthalenol, decahydro-2,5,5,8a-tetramethyl-1-[(2Z)-3-methyl-2,4-pentadien-1-yl]-, (1R,2R,4aS,8aS)- [ACD/Index Name]
2-naphthalenol, decahydro-2,5,5,8a-tetramethyl-1-[(2Z)-3-methyl-2,4-pentadienyl]-, (1R,2R,4aS,8aS)-
cis-abienol
(+)-cis-Abienol
(12Z)-Abienol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

77970B04CL [DBID]
UNII:77970B04CL [DBID]
  • Miscellaneous
    • Chemical Class:

      A labdane diterpenoid in which the labdane skeleton has double bonds at C-12 and C-14 (the former with <stereo>Z</stereo>-stereochemistry) and carries a hydroxy group at position C-8. ChEBI CHEBI:68624
      A labdane diterpenoid in which the labdane skeleton has double bonds at C-12 and C-14 (the former with Z-stereochemistry) and carries a hydroxy group at position C-8. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:68624

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

Density: 0.9±0.1 g/cm3
Boiling Point: 369.9±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 71.4±6.0 kJ/mol
Flash Point: 161.9±11.5 °C
Index of Refraction: 1.487
Molar Refractivity: 91.8±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 7.10
ACD/LogD (pH 5.5): 5.83
ACD/BCF (pH 5.5): 15851.34
ACD/KOC (pH 5.5): 35317.88
ACD/LogD (pH 7.4): 5.83
ACD/BCF (pH 7.4): 15851.34
ACD/KOC (pH 7.4): 35317.88
Polar Surface Area: 20 Å2
Polarizability: 36.4±0.5 10-24cm3
Surface Tension: 32.3±3.0 dyne/cm
Molar Volume: 319.1±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) =  7.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  347.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  113.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.9E-007  (Modified Grain method)
    Subcooled liquid VP: 5.96E-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):  0.04616
       log Kow used: 7.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.14265 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.18E-005  atm-m3/mole
   Group Method:   3.08E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.542E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.01  (KowWin est)
  Log Kaw used:  -2.532  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.542
      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)    :   0.2505
   Biowin6 (MITI Non-Linear Model):   0.0431
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3537
 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):  0.000795 Pa (5.96E-006 mm Hg)
  Log Koa (Koawin est  ): 9.542
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00378 
       Octanol/air (Koa) model:  0.000855 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.12 
       Mackay model           :  0.232 
       Octanol/air (Koa) model:  0.064 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 169.2243 E-12 cm3/molecule-sec
      Half-Life =     0.063 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.758 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    18.000000 E-17 cm3/molecule-sec
      Half-Life =     0.064 Days (at 7E11 mol/cm3)
      Half-Life =      1.528 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.176 (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 = 4.791 (BCF = 6.176e+004)
       log Kow used: 7.01 (estimated)

 Volatilization from Water:
    Henry LC:  3.08E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      325.7  hours   (13.57 days)
    Half-Life from Model Lake :       3696  hours   (154 days)

 Removal In Wastewater Treatment:
    Total removal:              93.85  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.07  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       0.00791         0.761        1000       
   Water     1.57            1.44e+003    1000       
   Soil      30.5            2.88e+003    1000       
   Sediment  67.9            1.3e+004     0          
     Persistence Time: 4.56e+003 hr




                    

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