ChemSpider 2D Image | 3,5-Dihydroxy-14-methyl-13-vinyl-6,15-epoxypodocarp-12-en-15-one | C20H28O4

3,5-Dihydroxy-14-methyl-13-vinyl-6,15-epoxypodocarp-12-en-15-one

  • Molecular FormulaC20H28O4
  • Average mass332.434 Da
  • Monoisotopic mass332.198761 Da
  • ChemSpider ID8050214

More details:

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

3,5-Dihydroxy-14-methyl-13-vinyl-6,15-epoxypodocarp-12-en-15-on [German] [ACD/IUPAC Name]
3,5-Dihydroxy-14-methyl-13-vinyl-6,15-epoxypodocarp-12-en-15-one [ACD/IUPAC Name]
3,5-Dihydroxy-14-méthyl-13-vinyl-6,15-époxypodocarp-12-én-15-one [French] [ACD/IUPAC Name]
4H-Phenanthro[10,1-bc]furan-4-one, 8-ethenyl-1,2,3,3a,5a,6,6a,7,10,10a,10b,10c-dodecahydro-3,10c-dihydroxy-3a,7,10b-trimethyl- [ACD/Index 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: 501.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 88.8±6.0 kJ/mol
Flash Point: 176.5±23.6 °C
Index of Refraction: 1.615
Molar Refractivity: 92.5±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.82
ACD/LogD (pH 5.5): 2.94
ACD/BCF (pH 5.5): 101.99
ACD/KOC (pH 5.5): 953.54
ACD/LogD (pH 7.4): 2.94
ACD/BCF (pH 7.4): 101.99
ACD/KOC (pH 7.4): 953.54
Polar Surface Area: 67 Å2
Polarizability: 36.7±0.5 10-24cm3
Surface Tension: 56.0±3.0 dyne/cm
Molar Volume: 264.8±3.0 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) =  3.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  457.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  190.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.47E-011  (Modified Grain method)
    Subcooled liquid VP: 1.33E-009 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):  6.312
       log Kow used: 3.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  20.638 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.90E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.712E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.63  (KowWin est)
  Log Kaw used:  -7.550  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.180
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3704
   Biowin2 (Non-Linear Model)     :   0.1565
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1283  (months      )
   Biowin4 (Primary Survey Model) :   3.2662  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5980
   Biowin6 (MITI Non-Linear Model):   0.1242
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6776
 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):  1.77E-007 Pa (1.33E-009 mm Hg)
  Log Koa (Koawin est  ): 11.180
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  16.9 
       Octanol/air (Koa) model:  0.0372 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.748 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 177.3339 E-12 cm3/molecule-sec
      Half-Life =     0.060 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.724 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    18.000000 E-17 cm3/molecule-sec
      Half-Life =     0.064 Days (at 7E11 mol/cm3)
      Half-Life =      1.528 Hrs
   Reaction With Nitrate Radicals May Be Important!
   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    :  173.1
      Log Koc:  2.238 

 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 = 2.093 (BCF = 123.8)
       log Kow used: 3.63 (estimated)

 Volatilization from Water:
    Henry LC:  6.9E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.547E+006  hours   (6.446E+004 days)
    Half-Life from Model Lake : 1.688E+007  hours   (7.032E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              16.34  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    16.13  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       0.0207          0.743        1000       
   Water     13.9            1.44e+003    1000       
   Soil      84.4            2.88e+003    1000       
   Sediment  1.66            1.3e+004     0          
     Persistence Time: 1.65e+003 hr

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