ChemSpider 2D Image | Trenbolone Acetate | C20H24O3

Trenbolone Acetate

  • Molecular FormulaC20H24O3
  • Average mass312.403 Da
  • Monoisotopic mass312.172546 Da
  • ChemSpider ID17468428

  • defined stereocentres - 2 of 4 defined stereocentres

More details:

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

(8ξ,14ξ,17β)-3-Oxoestra-4,9,11-trien-17-yl acetate [ACD/IUPAC Name]
(8ξ,14ξ,17β)-3-Oxoestra-4,9,11-trien-17-yl-acetat [German] [ACD/IUPAC Name]
Acétate de (8ξ,14ξ,17β)-3-oxoestra-4,9,11-trién-17-yle [French] [ACD/IUPAC Name]
Estra-4,9,11-trien-3-one, 17-(acetyloxy)-, (8ξ,14ξ,17β)- [ACD/Index Name]
Trenbolone Acetate
(13S,17S)-13-methyl-3-oxo-2,3,6,7,8,13,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl acetate
acetic acid [(13S,17S)-3-keto-13-methyl-2,6,7,8,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl] ester
MFCD00214396 [MDL number]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 486.7±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.3±3.0 kJ/mol
    Flash Point: 214.7±28.8 °C
    Index of Refraction: 1.576
    Molar Refractivity: 87.4±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.16
    ACD/LogD (pH 5.5): 3.24
    ACD/BCF (pH 5.5): 170.18
    ACD/KOC (pH 5.5): 1375.57
    ACD/LogD (pH 7.4): 3.24
    ACD/BCF (pH 7.4): 170.18
    ACD/KOC (pH 7.4): 1375.57
    Polar Surface Area: 43 Å2
    Polarizability: 34.7±0.5 10-24cm3
    Surface Tension: 45.4±5.0 dyne/cm
    Molar Volume: 264.2±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) =  3.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  401.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  150.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.88E-007  (Modified Grain method)
    Subcooled liquid VP: 7.44E-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):  7.922
       log Kow used: 3.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10.447 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 :   1.24E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.013E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.65  (KowWin est)
  Log Kaw used:  -5.295  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.945
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5959
   Biowin2 (Non-Linear Model)     :   0.6167
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4144  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4503  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4869
   Biowin6 (MITI Non-Linear Model):   0.1598
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6996
 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):  0.000992 Pa (7.44E-006 mm Hg)
  Log Koa (Koawin est  ): 8.945
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00302 
       Octanol/air (Koa) model:  0.000216 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0985 
       Mackay model           :  0.195 
       Octanol/air (Koa) model:  0.017 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 304.8137 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.265 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    35.360001 E-17 cm3/molecule-sec
      Half-Life =     0.032 Days (at 7E11 mol/cm3)
      Half-Life =     46.670 Min
   Fraction sorbed to airborne particulates (phi): 0.147 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8106
      Log Koc:  3.909 

 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 = 2.111 (BCF = 129.1)
       log Kow used: 3.65 (estimated)

 Volatilization from Water:
    Henry LC:  1.24E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       8347  hours   (347.8 days)
    Half-Life from Model Lake : 9.121E+004  hours   (3800 days)

 Removal In Wastewater Treatment:
    Total removal:              16.92  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    16.70  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       0.0179          0.404        1000       
   Water     17.7            900          1000       
   Soil      80.4            1.8e+003     1000       
   Sediment  1.83            8.1e+003     0          
     Persistence Time: 1.07e+003 hr

    Click to predict properties on the Chemicalize site


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