ChemSpider 2D Image | 17a?-hydroxy-D-homoandrost-4-en-3-one propionate | C23H34O3

17a?-hydroxy-D-homoandrost-4-en-3-one propionate

  • Molecular FormulaC23H34O3
  • Average mass358.514 Da
  • Monoisotopic mass358.250793 Da
  • ChemSpider ID204900
  • defined stereocentres - 6 of 6 defined stereocentres


More details:






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

(1S,4aS,4bR,10aR,10bS,12aS)-10a,12a-Dimethyl-8-oxo-1,2,3,4,4a,4b,5,6,8,9,10,10a,10b,11,12,12a-hexadecahydro-1-chrysenyl propionate [ACD/IUPAC Name]
(1S,4aS,4bR,10aR,10bS,12aS)-10a,12a-Dimethyl-8-oxo-1,2,3,4,4a,4b,5,6,8,9,10,10a,10b,11,12,12a-hexadecahydro-1-chrysenylpropionat [German] [ACD/IUPAC Name]
14504-92-8 [RN]
17a?-hydroxy-D-homoandrost-4-en-3-one propionate
2(3H)-Chrysenone, 4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12-tetradecahydro-4a,6a-dimethyl-7-(1-oxopropoxy)-, (4aR,4bS,6aS,7S,10aS,10bR)- [ACD/Index Name]
Propionate de (1S,4aS,4bR,10aR,10bS,12aS)-10a,12a-diméthyl-8-oxo-1,2,3,4,4a,4b,5,6,8,9,10,10a,10b,11,12,12a-hexadécahydro-1-chrysényle [French] [ACD/IUPAC Name]
[(1S,4aS,4bR,10aR,10bS,12aS)-10a,12a-dimethyl-8-oxo-2,3,4,4a,4b,5,6,9,10,10b,11,12-dodecahydro-1H-chrysen-1-yl] propanoate
17183-08-3 [RN]
17aβ-Hydroxy-D-homoandrost-4-en-3-one propionate
17Aβ-HYDROXY-D-HOMOANDROST-4-EN-3-ONE PROPIONATE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

M86ZV7BZ3E [DBID]
C15266 [DBID]
NSC35750 [DBID]
UNII:M86ZV7BZ3E [DBID]
UNII-M86ZV7BZ3E [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 468.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.1±3.0 kJ/mol
Flash Point: 201.7±28.8 °C
Index of Refraction: 1.535
Molar Refractivity: 102.0±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 5.47
ACD/LogD (pH 5.5): 5.34
ACD/BCF (pH 5.5): 6772.16
ACD/KOC (pH 5.5): 19214.35
ACD/LogD (pH 7.4): 5.34
ACD/BCF (pH 7.4): 6772.16
ACD/KOC (pH 7.4): 19214.35
Polar Surface Area: 43 Å2
Polarizability: 40.4±0.5 10-24cm3
Surface Tension: 41.8±5.0 dyne/cm
Molar Volume: 327.4±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) =  5.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  423.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  165.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.81E-008  (Modified Grain method)
    Subcooled liquid VP: 2.16E-006 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):  0.1783
       log Kow used: 5.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.38065 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.05E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.066E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.26  (KowWin est)
  Log Kaw used:  -4.781  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.041
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3900
   Biowin2 (Non-Linear Model)     :   0.1299
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1004  (months      )
   Biowin4 (Primary Survey Model) :   3.2303  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5264
   Biowin6 (MITI Non-Linear Model):   0.1652
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2610
 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):  0.000288 Pa (2.16E-006 mm Hg)
  Log Koa (Koawin est  ): 10.041
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0104 
       Octanol/air (Koa) model:  0.0027 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.273 
       Mackay model           :  0.455 
       Octanol/air (Koa) model:  0.178 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 109.4968 E-12 cm3/molecule-sec
      Half-Life =     0.098 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.172 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 0.364 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.467E+004
      Log Koc:  4.650 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.544E-002  L/mol-sec
  Kb Half-Life at pH 8:     315.342  days   
  Kb Half-Life at pH 7:       8.634  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.348 (BCF = 2227)
       log Kow used: 5.26 (estimated)

 Volatilization from Water:
    Henry LC:  4.05E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2739  hours   (114.1 days)
    Half-Life from Model Lake : 3.004E+004  hours   (1252 days)

 Removal In Wastewater Treatment:
    Total removal:              84.40  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    83.67  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       0.0374          2.14         1000       
   Water     6.98            1.44e+003    1000       
   Soil      55.9            2.88e+003    1000       
   Sediment  37              1.3e+004     0          
     Persistence Time: 2.56e+003 hr




                    

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