ChemSpider 2D Image | BOLDENONE ACETATE | C21H28O3

BOLDENONE ACETATE

  • Molecular FormulaC21H28O3
  • Average mass328.445 Da
  • Monoisotopic mass328.203857 Da
  • ChemSpider ID92376
  • defined stereocentres - 6 of 6 defined stereocentres


More details:






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

(17β)-3-Oxoandrosta-1,4-dien-17-yl acetate [ACD/IUPAC Name]
(17β)-3-Oxoandrosta-1,4-dien-17-yl-acetat [German] [ACD/IUPAC Name]
Acétate de (17β)-3-oxoandrosta-1,4-dién-17-yle [French] [ACD/IUPAC Name]
Androsta-1,4-dien-3-one, 17-(acetyloxy)-, (17β)-
Androsta-1,4-dien-3-one, 17-(acetyloxy)-, (17β)- [ACD/Index Name]
BOLDENONE ACETATE
(17β)-3-Oxoandrosta-1,4-dien-17-ylacetate
(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-6,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-17-yl acetate
(E)-1,3-dithiophen-2-yl-2-propen-1-one
[(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate
More...

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

3T5IZ3HS3X [DBID]
UNII:3T5IZ3HS3X [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 443.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.1±3.0 kJ/mol
Flash Point: 192.7±28.8 °C
Index of Refraction: 1.555
Molar Refractivity: 92.6±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.39
ACD/LogD (pH 5.5): 4.05
ACD/BCF (pH 5.5): 699.66
ACD/KOC (pH 5.5): 3784.18
ACD/LogD (pH 7.4): 4.05
ACD/BCF (pH 7.4): 699.66
ACD/KOC (pH 7.4): 3784.18
Polar Surface Area: 43 Å2
Polarizability: 36.7±0.5 10-24cm3
Surface Tension: 43.3±5.0 dyne/cm
Molar Volume: 288.4±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) =  4.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  401.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  150.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.07E-007  (Modified Grain method)
    Subcooled liquid VP: 7.77E-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):  2.847
       log Kow used: 4.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.202 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 :   1.08E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.178E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.06  (KowWin est)
  Log Kaw used:  -5.355  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.415
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4043
   Biowin2 (Non-Linear Model)     :   0.1861
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1668  (months      )
   Biowin4 (Primary Survey Model) :   3.2737  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5196
   Biowin6 (MITI Non-Linear Model):   0.1378
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0740
 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):  0.00104 Pa (7.77E-006 mm Hg)
  Log Koa (Koawin est  ): 9.415
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0029 
       Octanol/air (Koa) model:  0.000638 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0947 
       Mackay model           :  0.188 
       Octanol/air (Koa) model:  0.0486 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  61.8045 E-12 cm3/molecule-sec
      Half-Life =     0.173 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.077 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.312500 E-17 cm3/molecule-sec
      Half-Life =     0.873 Days (at 7E11 mol/cm3)
      Half-Life =     20.955 Hrs
   Fraction sorbed to airborne particulates (phi): 0.141 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.253E+004
      Log Koc:  4.098 

 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 = 2.426 (BCF = 266.6)
       log Kow used: 4.06 (estimated)

 Volatilization from Water:
    Henry LC:  1.08E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       9827  hours   (409.5 days)
    Half-Life from Model Lake : 1.074E+005  hours   (4473 days)

 Removal In Wastewater Treatment:
    Total removal:              32.88  percent
    Total biodegradation:        0.34  percent
    Total sludge adsorption:    32.53  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       0.0787          3.47         1000       
   Water     12.5            1.44e+003    1000       
   Soil      83.1            2.88e+003    1000       
   Sediment  4.34            1.3e+004     0          
     Persistence Time: 1.81e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement