ChemSpider 2D Image | taxa-4(20),11-dien-5alpha-ol | C20H32O

taxa-4(20),11-dien-5α-ol

  • Molecular FormulaC20H32O
  • Average mass288.467 Da
  • Monoisotopic mass288.245331 Da
  • ChemSpider ID391698

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(3S,4aS,6S,12aR)-1,2,3,4,4a,5,6,7,8,11,12,12a-Dodecahydro-9,12a,13,13-tetramethyl-4-methylene-6,10-methanobenzocyclodecen-3-ol
(5α)-Taxa-4(20),11-dien-5-ol [ACD/IUPAC Name]
(5α)-Taxa-4(20),11-dien-5-ol [German] [ACD/IUPAC Name]
(5α)-Taxa-4(20),11-dién-5-ol [French] [ACD/IUPAC Name]
178888-02-3 [RN]
6,10-Methanobenzocyclodecen-3-ol, 1,2,3,4,4a,5,6,7,8,11,12,12a-dodecahydro-9,12a,13,13-tetramethyl-4-methylene-, (3S,4aS,6S,12aR)- [ACD/Index Name]
Taxa-4(20),11(12)-dien-5α-ol
taxa-4(20),11-dien-5α-ol
-ol
taxa-4(20),11-dien-5&α
More...

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

C11895 [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: 386.2±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 73.4±6.0 kJ/mol
Flash Point: 164.4±20.1 °C
Index of Refraction: 1.527
Molar Refractivity: 89.0±0.4 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 6.85
ACD/LogD (pH 5.5): 6.35
ACD/BCF (pH 5.5): 39369.21
ACD/KOC (pH 5.5): 67732.37
ACD/LogD (pH 7.4): 6.35
ACD/BCF (pH 7.4): 39369.21
ACD/KOC (pH 7.4): 67732.37
Polar Surface Area: 20 Å2
Polarizability: 35.3±0.5 10-24cm3
Surface Tension: 36.6±5.0 dyne/cm
Molar Volume: 289.4±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) =  6.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  364.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  127.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.93E-007  (Modified Grain method)
    Subcooled liquid VP: 2.05E-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):  0.0863
       log Kow used: 6.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.24928 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.42E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.489E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.71  (KowWin est)
  Log Kaw used:  -2.654  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.364
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4011
   Biowin2 (Non-Linear Model)     :   0.0318
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2974  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2541  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3397
   Biowin6 (MITI Non-Linear Model):   0.0693
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8867
 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):  0.000273 Pa (2.05E-006 mm Hg)
  Log Koa (Koawin est  ): 9.364
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.011 
       Octanol/air (Koa) model:  0.000568 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.284 
       Mackay model           :  0.468 
       Octanol/air (Koa) model:  0.0434 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 186.4375 E-12 cm3/molecule-sec
      Half-Life =     0.057 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.688 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    89.924995 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     18.351 Min
   Fraction sorbed to airborne particulates (phi): 0.376 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9636
      Log Koc:  3.984 

 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 = 4.466 (BCF = 2.927e+004)
       log Kow used: 6.71 (estimated)

 Volatilization from Water:
    Henry LC:  5.42E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      20.08  hours
    Half-Life from Model Lake :      361.5  hours   (15.06 days)

 Removal In Wastewater Treatment:
    Total removal:              93.67  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.88  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       0.00423         0.25         1000       
   Water     2.37            900          1000       
   Soil      30.1            1.8e+003     1000       
   Sediment  67.5            8.1e+003     0          
     Persistence Time: 2.88e+003 hr

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