ChemSpider 2D Image | (+)-taxadiene | C20H32

(+)-taxadiene

  • Molecular FormulaC20H32
  • Average mass272.468 Da
  • Monoisotopic mass272.250397 Da
  • ChemSpider ID391697
  • defined stereocentres - 3 of 3 defined stereocentres


More details:






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

(+)-Taxa-4(5),11(12)-diene
(+)-taxadiene
6,10-Methanobenzocyclodecene, 1,2,4a,5,6,7,8,11,12,12a-decahydro-4,9,12a,13,13-pentamethyl-, (4aS,6S,12aS)- [ACD/Index Name]
Taxa-4,11-dien [German] [ACD/IUPAC Name]
Taxa-4,11-diene [ACD/IUPAC Name]
Taxa-4,11-diène [French] [ACD/IUPAC Name]
163594-75-0 [RN]
Taxa-4(5),11(12)-diene
Taxa-4(5),11,(12)-diene

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

C11894 [DBID]
CHEBI:30037 [DBID]
  • Miscellaneous
    • Chemical Class:

      A diterpene consisting of taxane having two C<bond>2</bond>C double bonds at the 4(5)- and 11(12)-positions. ChEBI CHEBI:30037

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

Density: 0.9±0.1 g/cm3
Boiling Point: 345.6±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.4 mmHg at 25°C
Enthalpy of Vaporization: 56.6±0.8 kJ/mol
Flash Point: 154.8±22.7 °C
Index of Refraction: 1.517
Molar Refractivity: 87.6±0.4 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 8.77
ACD/LogD (pH 5.5): 7.84
ACD/BCF (pH 5.5): 537618.81
ACD/KOC (pH 5.5): 439992.25
ACD/LogD (pH 7.4): 7.84
ACD/BCF (pH 7.4): 537618.81
ACD/KOC (pH 7.4): 439992.25
Polar Surface Area: 0 Å2
Polarizability: 34.7±0.5 10-24cm3
Surface Tension: 33.3±5.0 dyne/cm
Molar Volume: 289.5±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) =  8.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  330.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  105.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000124  (Modified Grain method)
    Subcooled liquid VP: 0.000756 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):  0.0005421
       log Kow used: 8.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.012365 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.75E+000  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.201E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.17  (KowWin est)
  Log Kaw used:  1.855  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.315
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2500
   Biowin2 (Non-Linear Model)     :   0.0133
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1728  (months      )
   Biowin4 (Primary Survey Model) :   3.1477  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2080
   Biowin6 (MITI Non-Linear Model):   0.0465
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0650
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   3.6331
     BioHC Half-Life (days)     : 4296.3428

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.101 Pa (0.000756 mm Hg)
  Log Koa (Koawin est  ): 6.315
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.98E-005 
       Octanol/air (Koa) model:  5.07E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00107 
       Mackay model           :  0.00238 
       Octanol/air (Koa) model:  4.06E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 213.3176 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.602 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    91.059372 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     18.123 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00172 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.907E+005
      Log Koc:  5.592 

 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 = 3.208 (BCF = 1615)
       log Kow used: 8.17 (estimated)

 Volatilization from Water:
    Henry LC:  1.75 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.685  hours
    Half-Life from Model Lake :      156.8  hours   (6.533 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              95.10  percent
    Total biodegradation:        0.67  percent
    Total sludge adsorption:    87.24  percent
    Total to Air:                7.19  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00257         0.242        1000       
   Water     1.41            1.44e+003    1000       
   Soil      29.4            2.88e+003    1000       
   Sediment  69.2            1.3e+004     0          
     Persistence Time: 4.62e+003 hr




                    

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