ChemSpider 2D Image | Primobolan | C22H32O3

Primobolan

  • Molecular FormulaC22H32O3
  • Average mass344.488 Da
  • Monoisotopic mass344.235138 Da
  • ChemSpider ID221129

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(1S,3aS,3bR,5aS,9aS,9bS,11aS)-9,9a,11a-trimethyl-7-oxo-1H,2H,3H,3aH,3bH,4H,5H,5aH,6H,7H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl acetate
(5α,17β)-1-Methyl-3-oxoandrost-1-en-17-yl acetate [ACD/IUPAC Name]
(5α,17β)-1-Methyl-3-oxoandrost-1-en-17-yl-acetat [German] [ACD/IUPAC Name]
17b-Hydroxy-1-methyl-5a-androst-1-en-3-one Acetate
17β-Hydroxy-1-methyl-5α-androst-1-en-3-one acetate
17β-Hydroxy-1-methyl-5α-androst-1-en-3-one acetate
5α-Androst-1-en-3-one, 17β-hydroxy-1-methyl-, acetate
5α-Androst-1-en-3-one, 17β-hydroxy-1-methyl-, acetate
Acétate de (5α,17β)-1-méthyl-3-oxoandrost-1-én-17-yle [French] [ACD/IUPAC Name]
Androst-1-en-3-one, 17-(acetyloxy)-1-methyl-, (5α,17β)- [ACD/Index Name]
More...

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

W75590VPKQ [DBID]
D01375 [DBID]
NSC74226 [DBID]
SH 567 [DBID]
SH 567a [DBID]
SQ 16496 [DBID]
UNII:W75590VPKQ [DBID]
UNII-W75590VPKQ [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Bio Activity:

      Metenolone acetate is a long-acting anabolic steroid with weak androgenic properties. MedChem Express
      Metenolone acetate is a long-acting anabolic steroid with weak androgenic properties.; IC50 value:; Target:; Metenolone acetate is a naturally occurring compound, found within the adrenal glands of pr egnant domesticated felines, and is supplied as the acetate ester for oral administration. MedChem Express HY-A0094B
      Metenolone acetate is a long-acting anabolic steroid with weak androgenic properties.;IC50 value:;Target:Metenolone acetate is a naturally occurring compound, found within the adrenal glands of pregnant domesticated felines, and is supplied as the acetate ester for oral administration. Methenolone acetate can be suppressive of the hypothalamic-pituitary-gonadal axis. [1] Methenolone acetate is available as an injection or as an oral formulation. Methenolone is not 17-alpha-alkylated, but 1-methylated for oral bioavailability. This reduces the stress on the liver, but also the availability. [2] MedChem Express HY-A0094B
      Others MedChem Express HY-A0094B

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

Density: 1.1±0.1 g/cm3
Boiling Point: 441.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 69.8±3.0 kJ/mol
Flash Point: 189.9±28.8 °C
Index of Refraction: 1.536
Molar Refractivity: 97.3±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.93
ACD/LogD (pH 5.5): 4.33
ACD/BCF (pH 5.5): 1156.25
ACD/KOC (pH 5.5): 5421.66
ACD/LogD (pH 7.4): 4.33
ACD/BCF (pH 7.4): 1156.25
ACD/KOC (pH 7.4): 5421.66
Polar Surface Area: 43 Å2
Polarizability: 38.6±0.5 10-24cm3
Surface Tension: 41.3±5.0 dyne/cm
Molar Volume: 311.8±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) =  4.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  407.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  155.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.49E-007  (Modified Grain method)
    Subcooled liquid VP: 5.33E-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):  0.6578
       log Kow used: 4.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.81676 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 :   3.05E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.716E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.69  (KowWin est)
  Log Kaw used:  -4.904  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.594
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3967
   Biowin2 (Non-Linear Model)     :   0.1541
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1314  (months      )
   Biowin4 (Primary Survey Model) :   3.2506  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4921
   Biowin6 (MITI Non-Linear Model):   0.0973
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0871
 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):  0.000711 Pa (5.33E-006 mm Hg)
  Log Koa (Koawin est  ): 9.594
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00422 
       Octanol/air (Koa) model:  0.000964 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.132 
       Mackay model           :  0.252 
       Octanol/air (Koa) model:  0.0716 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 111.0279 E-12 cm3/molecule-sec
      Half-Life =     0.096 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.156 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): 0.192 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.098E+004
      Log Koc:  4.322 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  9.548E-002  L/mol-sec
  Kb Half-Life at pH 8:      84.020  days   
  Kb Half-Life at pH 7:       2.300  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.913 (BCF = 818.5)
       log Kow used: 4.69 (estimated)

 Volatilization from Water:
    Henry LC:  3.05E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       3565  hours   (148.5 days)
    Half-Life from Model Lake : 3.904E+004  hours   (1627 days)

 Removal In Wastewater Treatment:
    Total removal:              65.52  percent
    Total biodegradation:        0.59  percent
    Total sludge adsorption:    64.92  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0487          2.11         1000       
   Water     10.7            1.44e+003    1000       
   Soil      72.8            2.88e+003    1000       
   Sediment  16.4            1.3e+004     0          
     Persistence Time: 1.96e+003 hr

Click to predict properties on the Chemicalize site


Advertisement