ChemSpider 2D Image | (5xi,8alpha,9beta,11beta,14beta,20R)-11,23-Dihydroxy-24,25-epoxydammar-13(17)-en-3-one | C30H48O4

(5ξ,8α,9β,11β,14β,20R)-11,23-Dihydroxy-24,25-epoxydammar-13(17)-en-3-one

  • Molecular FormulaC30H48O4
  • Average mass472.700 Da
  • Monoisotopic mass472.355255 Da
  • ChemSpider ID164268

  • defined stereocentres - 6 of 9 defined stereocentres

More details:

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

(5ξ,8α,9β,11β,14β,20R)-11,23-Dihydroxy-24,25-epoxydammar-13(17)-en-3-on [German] [ACD/IUPAC Name]
(5ξ,8α,9β,11β,14β,20R)-11,23-Dihydroxy-24,25-epoxydammar-13(17)-en-3-one [ACD/IUPAC Name]
(5ξ,8α,9β,11β,14β,20R)-11,23-Dihydroxy-24,25-époxydammar-13(17)-én-3-one [French] [ACD/IUPAC Name]
Dammar-13(17)-en-3-one, 24,25-epoxy-11,23-dihydroxy-, (5ξ,8α,9β,11β,14β,20R)- [ACD/Index Name]
(8S,9S,10S,11S,14R)-17-[(2R)-4-(3,3-dimethyloxiran-2-yl)-4-hydroxybutan-2-yl]-11-hydroxy-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-3-one
18649-93-9 [RN]
Alisol B

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

Density: 1.1±0.1 g/cm3
Boiling Point: 575.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.6 mmHg at 25°C
Enthalpy of Vaporization: 98.9±6.0 kJ/mol
Flash Point: 179.1±23.6 °C
Index of Refraction: 1.554
Molar Refractivity: 135.0±0.4 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.40
ACD/LogD (pH 5.5): 5.68
ACD/BCF (pH 5.5): 12180.36
ACD/KOC (pH 5.5): 29248.53
ACD/LogD (pH 7.4): 5.68
ACD/BCF (pH 7.4): 12180.36
ACD/KOC (pH 7.4): 29248.53
Polar Surface Area: 70 Å2
Polarizability: 53.5±0.5 10-24cm3
Surface Tension: 45.3±5.0 dyne/cm
Molar Volume: 421.5±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) =  6.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  533.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  228.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.23E-014  (Modified Grain method)
    Subcooled liquid VP: 4.94E-012 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):  0.003799
       log Kow used: 6.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.5235 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.93E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.288E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.38  (KowWin est)
  Log Kaw used:  -9.489  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.869
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4202
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3827  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6255  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2246
   Biowin6 (MITI Non-Linear Model):   0.0076
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.8433
 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):  6.59E-010 Pa (4.94E-012 mm Hg)
  Log Koa (Koawin est  ): 15.869
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.55E+003 
       Octanol/air (Koa) model:  1.82E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 164.3385 E-12 cm3/molecule-sec
      Half-Life =     0.065 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.781 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    48.059372 E-17 cm3/molecule-sec
      Half-Life =     0.024 Days (at 7E11 mol/cm3)
      Half-Life =     34.337 Min
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2313
      Log Koc:  3.364 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Ka (acid-catalyzed) at 25 deg C :  1.248E-001  L/mol-sec
  Ka Half-Life at pH 7:       1.760  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.214 (BCF = 1.635e+004)
       log Kow used: 6.38 (estimated)

 Volatilization from Water:
    Henry LC:  7.93E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.605E+008  hours   (6.688E+006 days)
    Half-Life from Model Lake : 1.751E+009  hours   (7.297E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              93.24  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.47  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       0.00201         0.419        1000       
   Water     1.13            4.32e+003    1000       
   Soil      43.2            8.64e+003    1000       
   Sediment  55.7            3.89e+004    0          
     Persistence Time: 9.77e+003 hr

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