ChemSpider 2D Image | ent-Kaurene | C20H32

ent-Kaurene

  • Molecular FormulaC20H32
  • Average mass272.468 Da
  • Monoisotopic mass272.250397 Da
  • ChemSpider ID16737395
  • defined stereocentres - 5 of 5 defined stereocentres


More details:






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

(5β,8α,9β,10α,13α)-Kaur-16-en [German] [ACD/IUPAC Name]
(5β,8α,9β,10α,13α)-Kaur-16-ene [ACD/IUPAC Name]
(5β,8α,9β,10α,13α)-Kaur-16-ène [French] [ACD/IUPAC Name]
ent-Kaurene
(-)-Kaur-16-ene
(±)-Kaura-16-ene
ent-kaur-16-ene
ent-kaurene
562-28-7 [RN]
ent-kaur-16-ene
  • Miscellaneous
    • Chemical Class:

      A tetracyclic diterpene consisting of <ital>ent</ital>-kaurane, where the 6-methyl group is replaced by methylene. ChEBI CHEBI:15415

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

Density: 1.0±0.1 g/cm3
Boiling Point: 346.9±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.4 mmHg at 25°C
Enthalpy of Vaporization: 56.8±0.8 kJ/mol
Flash Point: 170.3±6.3 °C
Index of Refraction: 1.525
Molar Refractivity: 86.0±0.4 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 8.47
ACD/LogD (pH 5.5): 7.96
ACD/BCF (pH 5.5): 664412.44
ACD/KOC (pH 5.5): 512001.16
ACD/LogD (pH 7.4): 7.96
ACD/BCF (pH 7.4): 664412.44
ACD/KOC (pH 7.4): 512001.16
Polar Surface Area: 0 Å2
Polarizability: 34.1±0.5 10-24cm3
Surface Tension: 34.8±5.0 dyne/cm
Molar Volume: 280.6±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) =  7.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  316.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  97.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000312  (Modified Grain method)
    Subcooled liquid VP: 0.00157 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):  0.001334
       log Kow used: 7.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00053664 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.33E-001  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.385E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.71  (KowWin est)
  Log Kaw used:  1.338  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.372
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0660
   Biowin2 (Non-Linear Model)     :   0.0024
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9607  (months      )
   Biowin4 (Primary Survey Model) :   2.9943  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3329
   Biowin6 (MITI Non-Linear Model):   0.0921
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5141
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   2.6254
     BioHC Half-Life (days)     : 422.0968

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.209 Pa (0.00157 mm Hg)
  Log Koa (Koawin est  ): 6.372
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.43E-005 
       Octanol/air (Koa) model:  5.78E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000517 
       Mackay model           :  0.00115 
       Octanol/air (Koa) model:  4.62E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  72.5314 E-12 cm3/molecule-sec
      Half-Life =     0.147 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.770 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 0.000831 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.055E+005
      Log Koc:  5.608 

 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 = 3.835 (BCF = 6845)
       log Kow used: 7.71 (estimated)

 Volatilization from Water:
    Henry LC:  0.533 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.686  hours
    Half-Life from Model Lake :      156.8  hours   (6.534 days)

 Removal In Wastewater Treatment:
    Total removal:              94.97  percent
    Total biodegradation:        0.68  percent
    Total sludge adsorption:    87.83  percent
    Total to Air:                6.46  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0318          3.07         1000       
   Water     1.43            1.44e+003    1000       
   Soil      29.7            2.88e+003    1000       
   Sediment  68.8            1.3e+004     0          
     Persistence Time: 4.58e+003 hr




                    

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