ChemSpider 2D Image | nandrolone acetate | C20H28O3

nandrolone acetate

  • Molecular FormulaC20H28O3
  • Average mass316.435 Da
  • Monoisotopic mass316.203857 Da
  • ChemSpider ID92258

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(17β)-17-(acetyloxy)-estr-4-en-3-one
(17β)-17-(Acetyloxy)estr-4-en-3-one
(17β)-3-Oxoestr-4-en-17-yl acetate [ACD/IUPAC Name]
(17β)-3-Oxoestr-4-en-17-yl-acetat [German] [ACD/IUPAC Name]
1425-10-1 [RN]
17β-Hydroxyestr-4-en-3-one 17-acetate
215-842-6 [EINECS]
Acétate de (17β)-3-oxoestr-4-én-17-yle [French] [ACD/IUPAC Name]
Estr-4-en-3-one, 17- (acetyloxy)-, (17β)-
Estr-4-en-3-one, 17-(acetyloxy)-, (17β)- [ACD/Index Name]
More...

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

NSC 73213 [DBID]
NSC73213 [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: 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: 192.4±28.8 °C
Index of Refraction: 1.544
Molar Refractivity: 88.0±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.89
ACD/LogD (pH 5.5): 3.64
ACD/BCF (pH 5.5): 341.33
ACD/KOC (pH 5.5): 2263.85
ACD/LogD (pH 7.4): 3.64
ACD/BCF (pH 7.4): 341.33
ACD/KOC (pH 7.4): 2263.85
Polar Surface Area: 43 Å2
Polarizability: 34.9±0.5 10-24cm3
Surface Tension: 42.8±5.0 dyne/cm
Molar Volume: 279.0±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) =  3.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  394.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  146.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.76E-007  (Modified Grain method)
    Subcooled liquid VP: 1.15E-005 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):  5.362
       log Kow used: 3.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.8112 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 :   1.73E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.249E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.82  (KowWin est)
  Log Kaw used:  -5.150  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.970
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5940
   Biowin2 (Non-Linear Model)     :   0.6031
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4055  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4445  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5269
   Biowin6 (MITI Non-Linear Model):   0.1654
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7137
 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):  0.00153 Pa (1.15E-005 mm Hg)
  Log Koa (Koawin est  ): 8.970
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00196 
       Octanol/air (Koa) model:  0.000229 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.066 
       Mackay model           :  0.135 
       Octanol/air (Koa) model:  0.018 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 106.4292 E-12 cm3/molecule-sec
      Half-Life =     0.100 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.206 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   Fraction sorbed to airborne particulates (phi): 0.101 (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 = 2.242 (BCF = 174.7)
       log Kow used: 3.82 (estimated)

 Volatilization from Water:
    Henry LC:  1.73E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       6022  hours   (250.9 days)
    Half-Life from Model Lake : 6.584E+004  hours   (2744 days)

 Removal In Wastewater Treatment:
    Total removal:              22.58  percent
    Total biodegradation:        0.26  percent
    Total sludge adsorption:    22.31  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       0.0607          1.46         1000       
   Water     17.2            900          1000       
   Soil      80.1            1.8e+003     1000       
   Sediment  2.66            8.1e+003     0          
     Persistence Time: 1.1e+003 hr

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