ChemSpider 2D Image | Methyl (3beta,5beta,14beta,15beta,16beta,17beta)-3,16-diacetoxy-5-hydroxy-14,15-epoxyandrostane-17-carboxylate | C25H36O8

Methyl (3β,5β,14β,15β,16β,17β)-3,16-diacetoxy-5-hydroxy-14,15-epoxyandrostane-17-carboxylate

  • Molecular FormulaC25H36O8
  • Average mass464.548 Da
  • Monoisotopic mass464.241028 Da
  • ChemSpider ID10118955
  • defined stereocentres - 10 of 10 defined stereocentres


More details:






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

(3β,5β,14β,15β,16β,17β)-3,16-Diacétoxy-5-hydroxy-14,15-époxyandrostane-17-carboxylate de méthyle [French] [ACD/IUPAC Name]
Androstane-17-carboxylic acid, 3,16-bis(acetyloxy)-14,15-epoxy-5-hydroxy-, methyl ester, (3β,5β,14β,15β,16β,17β)- [ACD/Index Name]
Methyl (3β,5β,14β,15β,16β,17β)-3,16-diacetoxy-5-hydroxy-14,15-epoxyandrostane-17-carboxylate [ACD/IUPAC Name]
Methyl-(3β,5β,14β,15β,16β,17β)-3,16-diacetoxy-5-hydroxy-14,15-epoxyandrostan-17-carboxylat [German] [ACD/IUPAC Name]
886201-63-4 [RN]
methyl 2,7-bis(acetyloxy)-5a-hydroxy-9a,11a-dimethylhexadecahydronaphtho[1',2':6,7]indeno[1,7a-b]oxirene-1-carboxylate

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

ZINC08382407 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 534.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.2 mmHg at 25°C
Enthalpy of Vaporization: 93.3±6.0 kJ/mol
Flash Point: 172.5±23.6 °C
Index of Refraction: 1.556
Molar Refractivity: 116.3±0.4 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.56
ACD/LogD (pH 5.5): 2.42
ACD/BCF (pH 5.5): 41.05
ACD/KOC (pH 5.5): 497.05
ACD/LogD (pH 7.4): 2.42
ACD/BCF (pH 7.4): 41.05
ACD/KOC (pH 7.4): 497.05
Polar Surface Area: 112 Å2
Polarizability: 46.1±0.5 10-24cm3
Surface Tension: 51.8±5.0 dyne/cm
Molar Volume: 361.9±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) =  2.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  474.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  198.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.61E-011  (Modified Grain method)
    Subcooled liquid VP: 1.08E-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):  66.21
       log Kow used: 2.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  482.67 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.77E-016  atm-m3/mole
   Group Method:   3.38E-020  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.486E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.07  (KowWin est)
  Log Kaw used:  -13.946  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.016
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0342
   Biowin2 (Non-Linear Model)     :   0.1582
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7360  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2409  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8480
   Biowin6 (MITI Non-Linear Model):   0.2531
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2438
 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):  1.44E-007 Pa (1.08E-009 mm Hg)
  Log Koa (Koawin est  ): 16.016
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  20.8 
       Octanol/air (Koa) model:  2.55E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  39.3913 E-12 cm3/molecule-sec
      Half-Life =     0.272 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.258 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  2676
      Log Koc:  3.427 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.793E-001  L/mol-sec
  Kb Half-Life at pH 8:      44.742  days   
  Kb Half-Life at pH 7:       1.225  years  

  Total Ka (acid-catalyzed) at 25 deg C :  1.014E-001  L/mol-sec
  Ka Half-Life at pH 7:       2.166  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.896 (BCF = 7.87)
       log Kow used: 2.07 (estimated)

 Volatilization from Water:
    Henry LC:  2.77E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.556E+012  hours   (1.898E+011 days)
    Half-Life from Model Lake :  4.97E+013  hours   (2.071E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.31  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.22  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       1.28e-006       6.52         1000       
   Water     21.5            4.32e+003    1000       
   Soil      78.4            8.64e+003    1000       
   Sediment  0.0953          3.89e+004    0          
     Persistence Time: 3.2e+003 hr




                    

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