ChemSpider 2D Image | Drostanolone propionate | C23H36O3

Drostanolone propionate

  • Molecular FormulaC23H36O3
  • Average mass360.530 Da
  • Monoisotopic mass360.266449 Da
  • ChemSpider ID194604
  • defined stereocentres - 8 of 8 defined stereocentres


More details:






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

(2α,5α,17β)-2-methyl-3-oxoandrostan-17-yl propanoate
(2α,5α,17β)-2-Methyl-3-oxoandrostan-17-yl propionate [ACD/IUPAC Name]
(2α,5α,17β)-2-Methyl-3-oxoandrostan-17-ylpropionat [German] [ACD/IUPAC Name]
17β-Hydroxy-2α-methyl-5α-androstan-3-one propionate
208-303-1 [EINECS]
2a-Methyl-17b-(1-oxopropoxy)-5a-androstan-3-one
2a-Methylandrostan-17b-ol-3-one Propionate
4-08-00-00654 [Beilstein]
521-12-0 [RN]
5α-Androstan-3-one, 17β-hydroxy-2α-methyl-, propionate
More...

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

Lilly 32379 [DBID]
Re 346 [DBID]
RS 1567 [DBID]
AI3-52810 [DBID]
BRN 3161958 [DBID]
D01534 [DBID]
NSC 12198 [DBID]
NSC12198 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 445.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.4±3.0 kJ/mol
Flash Point: 190.5±28.8 °C
Index of Refraction: 1.522
Molar Refractivity: 102.2±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 5.67
ACD/LogD (pH 5.5): 4.92
ACD/BCF (pH 5.5): 3240.18
ACD/KOC (pH 5.5): 11335.99
ACD/LogD (pH 7.4): 4.92
ACD/BCF (pH 7.4): 3240.18
ACD/KOC (pH 7.4): 11335.99
Polar Surface Area: 43 Å2
Polarizability: 40.5±0.5 10-24cm3
Surface Tension: 40.2±5.0 dyne/cm
Molar Volume: 335.4±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) =  4.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  415.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  157.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.23E-007  (Modified Grain method)
    MP  (exp database):  128 deg C
    Subcooled liquid VP: 3.45E-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):  0.2987
       log Kow used: 4.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.6256 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.31E-007  atm-m3/mole
   Group Method:   9.96E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.130E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.98  (KowWin est)
  Log Kaw used:  -4.525  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.505
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3891
   Biowin2 (Non-Linear Model)     :   0.1267
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0959  (months      )
   Biowin4 (Primary Survey Model) :   3.2274  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5198
   Biowin6 (MITI Non-Linear Model):   0.1013
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0681
 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):  0.00046 Pa (3.45E-006 mm Hg)
  Log Koa (Koawin est  ): 9.505
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00652 
       Octanol/air (Koa) model:  0.000785 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.191 
       Mackay model           :  0.343 
       Octanol/air (Koa) model:  0.0591 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  39.8970 E-12 cm3/molecule-sec
      Half-Life =     0.268 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.217 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.267 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.004E+004
      Log Koc:  4.602 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  8.059E-002  L/mol-sec
  Kb Half-Life at pH 8:      99.536  days   
  Kb Half-Life at pH 7:       2.725  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.135 (BCF = 1363)
       log Kow used: 4.98 (estimated)

 Volatilization from Water:
    Henry LC:  9.96E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.116E+005  hours   (4651 days)
    Half-Life from Model Lake : 1.218E+006  hours   (5.074E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              77.06  percent
    Total biodegradation:        0.67  percent
    Total sludge adsorption:    76.38  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       0.0324          6.43         1000       
   Water     6.95            1.44e+003    1000       
   Soil      72.7            2.88e+003    1000       
   Sediment  20.3            1.3e+004     0          
     Persistence Time: 3.02e+003 hr




                    

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