ChemSpider 2D Image | (5beta,7beta,9beta,10alpha,11beta,13alpha,14R)-11,14-Dihydroxy-7-methoxy-18,20-epoxykaur-16-en-15-one | C21H30O5

(5β,7β,9β,10α,11β,13α,14R)-11,14-Dihydroxy-7-methoxy-18,20-epoxykaur-16-en-15-one

  • Molecular FormulaC21H30O5
  • Average mass362.460 Da
  • Monoisotopic mass362.209320 Da
  • ChemSpider ID2032927

  • defined stereocentres - 8 of 9 defined stereocentres

More details:

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

(5β,7β,9β,10α,11β,13α,14R)-11,14-Dihydroxy-7-methoxy-18,20-epoxykaur-16-en-15-on [German] [ACD/IUPAC Name]
(5β,7β,9β,10α,11β,13α,14R)-11,14-Dihydroxy-7-methoxy-18,20-epoxykaur-16-en-15-one [ACD/IUPAC Name]
(5β,7β,9β,10α,11β,13α,14R)-11,14-Dihydroxy-7-méthoxy-18,20-époxykaur-16-én-15-one [French] [ACD/IUPAC Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 546.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.3 mmHg at 25°C
Enthalpy of Vaporization: 94.9±6.0 kJ/mol
Flash Point: 191.9±23.6 °C
Index of Refraction: 1.586
Molar Refractivity: 95.2±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.82
ACD/LogD (pH 5.5): 1.55
ACD/BCF (pH 5.5): 8.84
ACD/KOC (pH 5.5): 165.62
ACD/LogD (pH 7.4): 1.55
ACD/BCF (pH 7.4): 8.84
ACD/KOC (pH 7.4): 165.62
Polar Surface Area: 76 Å2
Polarizability: 37.7±0.5 10-24cm3
Surface Tension: 53.1±5.0 dyne/cm
Molar Volume: 283.7±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) =  1.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  464.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  195.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.27E-011  (Modified Grain method)
    Subcooled liquid VP: 7.98E-010 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):  158.3
       log Kow used: 1.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  923.53 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.31E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.826E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.78  (KowWin est)
  Log Kaw used:  -13.469  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.249
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3472
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0419  (months      )
   Biowin4 (Primary Survey Model) :   3.0817  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5056
   Biowin6 (MITI Non-Linear Model):   0.0415
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7171
 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):  1.06E-007 Pa (7.98E-010 mm Hg)
  Log Koa (Koawin est  ): 15.249
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  28.2 
       Octanol/air (Koa) model:  436 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 173.4390 E-12 cm3/molecule-sec
      Half-Life =     0.062 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.740 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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 = 0.668 (BCF = 4.655)
       log Kow used: 1.78 (estimated)

 Volatilization from Water:
    Henry LC:  8.31E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.341E+012  hours   (5.589E+010 days)
    Half-Life from Model Lake : 1.463E+013  hours   (6.097E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.09  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.99  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       9.67e-006       1.39         1000       
   Water     28.2            1.44e+003    1000       
   Soil      71.7            2.88e+003    1000       
   Sediment  0.0885          1.3e+004     0          
     Persistence Time: 1.7e+003 hr

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