ChemSpider 2D Image | Kaur-16-ene | C20H32

Kaur-16-ene

  • Molecular FormulaC20H32
  • Average mass272.468 Da
  • Monoisotopic mass272.250397 Da
  • ChemSpider ID454172

More details:






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

Kaur-16-en [German] [ACD/IUPAC Name]
Kaur-16-ene [ACD/IUPAC Name]
Kaur-16-ène [French] [ACD/IUPAC Name]
5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecane
a-Podocarpene
a-Podocarprene
ent-16-Kaurene
Kauren-16-ene
kaurene

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):  312.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  90.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000452  (Modified Grain method)
    Subcooled liquid VP: 0.00192 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):  0.001317
       log Kow used: 7.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00033504 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.02E-001  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.235E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.71  (KowWin est)
  Log Kaw used:  1.458  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.252
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0656
   Biowin2 (Non-Linear Model)     :   0.0024
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9584  (months      )
   Biowin4 (Primary Survey Model) :   2.9928  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3595
   Biowin6 (MITI Non-Linear Model):   0.1068
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3681
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   2.6030
     BioHC Half-Life (days)     : 400.9070

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.256 Pa (0.00192 mm Hg)
  Log Koa (Koawin est  ): 6.252
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.17E-005 
       Octanol/air (Koa) model:  4.39E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000423 
       Mackay model           :  0.000937 
       Octanol/air (Koa) model:  3.51E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  74.5102 E-12 cm3/molecule-sec
      Half-Life =     0.144 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.723 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): 0.00068 (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:  0.702 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.689  hours
    Half-Life from Model Lake :      157.1  hours   (6.546 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              95.21  percent
    Total biodegradation:        0.66  percent
    Total sludge adsorption:    86.46  percent
    Total to Air:                8.09  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0313          3            1000       
   Water     1.43            1.44e+003    1000       
   Soil      29.6            2.88e+003    1000       
   Sediment  68.9            1.3e+004     0          
     Persistence Time: 4.57e+003 hr




                    

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