ChemSpider 2D Image | Kaur-16-en-18-al | C20H30O

Kaur-16-en-18-al

  • Molecular FormulaC20H30O
  • Average mass286.452 Da
  • Monoisotopic mass286.229675 Da
  • ChemSpider ID391680

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(5β,8α,9β,10α,13α)-Kaur-16-en-18-al [German] [ACD/IUPAC Name]
(5β,8α,9β,10α,13α)-Kaur-16-en-18-al [ACD/IUPAC Name]
(5β,8α,9β,10α,13α)-Kaur-16-én-18-al [French] [ACD/IUPAC Name]
Kaur-16-en-18-al [ACD/IUPAC Name]
(-)-Kaur-16-en-18-al
ent-kaur-16-en-19-al
ent-kaurenal
14046-84-5 [RN]
4α-Kaur-16-en-18-al
ent-kaur-16-en-19-al
More...

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

C11873 [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: 379.9±31.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 62.8±3.0 kJ/mol
Flash Point: 136.6±17.4 °C
Index of Refraction: 1.534
Molar Refractivity: 86.3±0.4 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 6.49
ACD/LogD (pH 5.5): 6.26
ACD/BCF (pH 5.5): 33375.40
ACD/KOC (pH 5.5): 60180.09
ACD/LogD (pH 7.4): 6.26
ACD/BCF (pH 7.4): 33375.40
ACD/KOC (pH 7.4): 60180.09
Polar Surface Area: 17 Å2
Polarizability: 34.2±0.5 10-24cm3
Surface Tension: 38.2±5.0 dyne/cm
Molar Volume: 277.7±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) =  6.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  348.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  121.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.61E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000147 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):  0.07147
       log Kow used: 6.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.1075 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.70E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.491E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.22  (KowWin est)
  Log Kaw used:  -1.820  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.040
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3440
   Biowin2 (Non-Linear Model)     :   0.7215
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9521  (months      )
   Biowin4 (Primary Survey Model) :   3.1708  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7022
   Biowin6 (MITI Non-Linear Model):   0.5082
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3120
 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):  0.0196 Pa (0.000147 mm Hg)
  Log Koa (Koawin est  ): 8.040
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000153 
       Octanol/air (Koa) model:  2.69E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0055 
       Mackay model           :  0.0121 
       Octanol/air (Koa) model:  0.00215 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 104.3910 E-12 cm3/molecule-sec
      Half-Life =     0.102 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.230 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): 0.0088 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.082E+004
      Log Koc:  4.706 

 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 = 4.091 (BCF = 1.233e+004)
       log Kow used: 6.22 (estimated)

 Volatilization from Water:
    Henry LC:  0.00037 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      4.405  hours
    Half-Life from Model Lake :        190  hours   (7.916 days)

 Removal In Wastewater Treatment:
    Total removal:              92.93  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.96  percent
    Total to Air:                0.20  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.034           2.22         1000       
   Water     2.27            1.44e+003    1000       
   Soil      38.7            2.88e+003    1000       
   Sediment  59              1.3e+004     0          
     Persistence Time: 3.58e+003 hr

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