ChemSpider 2D Image | (1alpha,2alpha,5alpha,7alpha,13alpha,17beta)-17-(3-Furyl)-17-hydroxy-4,4,8-trimethyl-3,16-dioxo-1,2-epoxyandrost-14-en-7-yl acetate | C28H34O7

(1α,2α,5α,7α,13α,17β)-17-(3-Furyl)-17-hydroxy-4,4,8-trimethyl-3,16-dioxo-1,2-epoxyandrost-14-en-7-yl acetate

  • Molecular FormulaC28H34O7
  • Average mass482.565 Da
  • Monoisotopic mass482.230438 Da
  • ChemSpider ID552403
  • defined stereocentres - 9 of 9 defined stereocentres

More details:

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

(1α,2α,5α,7α,13α,17β)-17-(3-Furyl)-17-hydroxy-4,4,8-trimethyl-3,16-dioxo-1,2-epoxyandrost-14-en-7-yl acetate [ACD/IUPAC Name]
(1α,2α,5α,7α,13α,17β)-17-(3-Furyl)-17-hydroxy-4,4,8-trimethyl-3,16-dioxo-1,2-epoxyandrost-14-en-7-yl-acetat [German] [ACD/IUPAC Name]
Acétate de (1α,2α,5α,7α,13α,17β)-17-(3-furyl)-17-hydroxy-4,4,8-triméthyl-3,16-dioxo-1,2-époxyandrost-14-én-7-yle [French] [ACD/IUPAC Name]
Androst-14-ene-3,16-dione, 7-(acetyloxy)-1,2-epoxy-17-(3-furanyl)-17-hydroxy-4,4,8-trimethyl-, (1α,2α,5α,7α,13α,17β)- [ACD/Index Name]
(1α,2α,7α,9ξ,13α,17β)-17-(3-Furyl)-17-hydroxy-4,4,8-trimethyl-3,16-dioxo-1,2-epoxyandrost-14-en-7-yl acetate [ACD/IUPAC Name]
Acetic acid 17-furan-3-yl-17-hydroxy-4,4,8,10,13-pentamethyl-3,16-dioxo-2,3,4,5,6,7,8,9,10,11,12,13,16,17-tetradecahydro-1H-20-oxa-cyclopropa[1,2]cyclopenta[a]phenanthren-7-yl ester
Androst-14-ene-3,16-dione, 7-(acetyloxy)-1,2-epoxy-17-(3-furanyl)-17-hydroxy-4,4,8-trimethyl-, (1α,2α,7α,9ξ,13α,17β)- [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 603.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 94.4±3.0 kJ/mol
Flash Point: 318.8±31.5 °C
Index of Refraction: 1.596
Molar Refractivity: 125.1±0.4 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.94
ACD/LogD (pH 5.5): 2.31
ACD/BCF (pH 5.5): 33.67
ACD/KOC (pH 5.5): 431.30
ACD/LogD (pH 7.4): 2.31
ACD/BCF (pH 7.4): 33.66
ACD/KOC (pH 7.4): 431.26
Polar Surface Area: 106 Å2
Polarizability: 49.6±0.5 10-24cm3
Surface Tension: 55.0±5.0 dyne/cm
Molar Volume: 367.7±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) =  3.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  551.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  236.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.48E-014  (Modified Grain method)
    Subcooled liquid VP: 4.79E-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):  1.261
       log Kow used: 3.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.0041 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.24E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.249E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.95  (KowWin est)
  Log Kaw used:  -12.038  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.988
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.5614
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.1587  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5591  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3499
   Biowin6 (MITI Non-Linear Model):   0.0079
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.7043
 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):  6.39E-010 Pa (4.79E-012 mm Hg)
  Log Koa (Koawin est  ): 15.988
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.7E+003 
       Octanol/air (Koa) model:  2.39E+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 = 194.5271 E-12 cm3/molecule-sec
      Half-Life =     0.055 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.660 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Reaction With Nitrate Radicals May Be Important!
   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    :  471.6
      Log Koc:  2.674 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.014E-002  L/mol-sec
  Kb Half-Life at pH 8:     266.184  days   
  Kb Half-Life at pH 7:       7.288  years  

  Total Ka (acid-catalyzed) at 25 deg C :  1.441E-007  L/mol-sec
  Ka Half-Life at pH 7: 1.524E+006  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.344 (BCF = 220.7)
       log Kow used: 3.95 (estimated)

 Volatilization from Water:
    Henry LC:  2.24E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.742E+010  hours   (2.392E+009 days)
    Half-Life from Model Lake : 6.264E+011  hours   (2.61E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              27.83  percent
    Total biodegradation:        0.30  percent
    Total sludge adsorption:    27.53  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       0.00591         1.31         1000       
   Water     5.18            4.32e+003    1000       
   Soil      92.9            8.64e+003    1000       
   Sediment  1.95            3.89e+004    0          
     Persistence Time: 5.98e+003 hr


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