ChemSpider 2D Image | ACETYL BENZOYLOXY PRASTERONE | C28H34O5

ACETYL BENZOYLOXY PRASTERONE

  • Molecular FormulaC28H34O5
  • Average mass450.567 Da
  • Monoisotopic mass450.240631 Da
  • ChemSpider ID9721665

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(3β,7α)-3-Acetoxy-17-oxoandrost-5-en-7-yl benzoate [ACD/IUPAC Name]
(3β,7α)-3-Acetoxy-17-oxoandrost-5-en-7-yl-benzoat [German] [ACD/IUPAC Name]
307976-92-7 [RN]
ACETYL BENZOYLOXY PRASTERONE
Androst-5-en-17-one, 3-(acetyloxy)-7-(benzoyloxy)-, (3β,7α)- [ACD/Index Name]
Benzoate de (3β,7α)-3-acétoxy-17-oxoandrost-5-én-7-yle [French] [ACD/IUPAC Name]
[(3S,7S,8R,9S,10R,13S,14S)-3-acetoxy-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-7-yl] benzoate
[(3S,7S,8R,9S,10R,13S,14S)-3-acetyloxy-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-7-yl] benzoate
benzoic acid [(3S,7S,8R,9S,10R,13S,14S)-3-acetoxy-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-7-yl] ester
benzoic acid [(3S,7S,8R,9S,10R,13S,14S)-3-acetoxy-17-keto-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-7-yl] ester

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

XWE55W00O1 [DBID]
UNII:XWE55W00O1 [DBID]
UNII-XWE55W00O1 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 558.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.1±3.0 kJ/mol
Flash Point: 237.9±30.2 °C
Index of Refraction: 1.578
Molar Refractivity: 123.9±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.47
ACD/LogD (pH 5.5): 5.07
ACD/BCF (pH 5.5): 4195.27
ACD/KOC (pH 5.5): 13638.45
ACD/LogD (pH 7.4): 5.07
ACD/BCF (pH 7.4): 4195.27
ACD/KOC (pH 7.4): 13638.45
Polar Surface Area: 70 Å2
Polarizability: 49.1±0.5 10-24cm3
Surface Tension: 49.4±5.0 dyne/cm
Molar Volume: 373.3±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) =  4.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  501.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  200.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.58E-010  (Modified Grain method)
    Subcooled liquid VP: 2.52E-008 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):  0.09505
       log Kow used: 4.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.59921 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.03E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.233E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.91  (KowWin est)
  Log Kaw used:  -8.081  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.991
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6485
   Biowin2 (Non-Linear Model)     :   0.9352
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0592  (months      )
   Biowin4 (Primary Survey Model) :   3.3314  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5609
   Biowin6 (MITI Non-Linear Model):   0.0943
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0946
 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):  3.36E-006 Pa (2.52E-008 mm Hg)
  Log Koa (Koawin est  ): 12.991
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.893 
       Octanol/air (Koa) model:  2.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.97 
       Mackay model           :  0.986 
       Octanol/air (Koa) model:  0.995 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 125.7645 E-12 cm3/molecule-sec
      Half-Life =     0.085 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.021 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   Fraction sorbed to airborne particulates (phi): 0.978 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.307E+005
      Log Koc:  5.116 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  9.104E-002  L/mol-sec
  Kb Half-Life at pH 8:      88.114  days   
  Kb Half-Life at pH 7:       2.412  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.079 (BCF = 1200)
       log Kow used: 4.91 (estimated)

 Volatilization from Water:
    Henry LC:  2.03E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.122E+006  hours   (2.551E+005 days)
    Half-Life from Model Lake : 6.679E+007  hours   (2.783E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              74.65  percent
    Total biodegradation:        0.66  percent
    Total sludge adsorption:    73.99  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       0.016           1.32         1000       
   Water     8.17            1.44e+003    1000       
   Soil      71.4            2.88e+003    1000       
   Sediment  20.5            1.3e+004     0          
     Persistence Time: 2.54e+003 hr

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