ChemSpider 2D Image | KG7967000 | C28H44O3

KG7967000

  • Molecular FormulaC28H44O3
  • Average mass428.647 Da
  • Monoisotopic mass428.329041 Da
  • ChemSpider ID9296
  • defined stereocentres - 6 of 6 defined stereocentres


More details:






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

(17β)-3-Oxoestr-4-en-17-yl decanoate [ACD/IUPAC Name]
(17β)-3-Oxoestr-4-en-17-yl-decanoat [German] [ACD/IUPAC Name]
(8R,9S,10R,13S,14S,17S)-13-methyl-3-oxo-2,3,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl decanoate
(8R,9S,10R,13S,14S,17S)-13-Methyl-3-oxo-2,3,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yldecanoat
17b-[(1-Oxodecyl)oxy]estr-4-en-3-one
17b-Hydroxy-19-norandrost-4-en-3-one 17-Decanoate
17b-Hydroxyestr-4-en-3-one 17-Decanoate
17β-Hydroxy-19-nor-4-androsten-3-one 17-decanoate
17β-Hydroxy-4-estren-3-one 17-decanoate
19-nortestosterone 17-decanoate
More...

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

AIDS070521 [DBID]
AIDS-070521 [DBID]
AIDS070526 [DBID]
AIDS-070526 [DBID]
BRN 2228051 [DBID]
C08154 [DBID]
D00955 [DBID]
DRG 0264 [DBID]
NSC 8443 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Target Organs:

      Others TargetMol T2556
    • Bio Activity:

      Nandrolone decanoate is an anabolic steroid used in doping. MedChem Express
      Nandrolone decanoate is an anabolic steroid used in doping.; IC50 value:; Target:; in vivo: Nandrolone decanoate has beneficial effects on weight, lean body mass and quality of life in selected patien ts who have mild to moderate HIV wasting. MedChem Express HY-13698
      Nandrolone decanoate is an anabolic steroid used in doping.;IC50 value:;Target:;In vivo: Nandrolone decanoate has beneficial effects on weight, lean body mass and quality of life in selected patients who have mild to moderate HIV wasting. MedChem Express HY-13698
      Others MedChem Express HY-13698
      Others TargetMol T2556

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

Density: 1.0±0.1 g/cm3
Boiling Point: 537.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.4±3.0 kJ/mol
Flash Point: 226.8±30.2 °C
Index of Refraction: 1.525
Molar Refractivity: 125.1±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 8.14
ACD/LogD (pH 5.5): 8.28
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 762992.38
ACD/LogD (pH 7.4): 8.28
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 762992.38
Polar Surface Area: 43 Å2
Polarizability: 49.6±0.5 10-24cm3
Surface Tension: 41.2±5.0 dyne/cm
Molar Volume: 408.3±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) =  7.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  487.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  201.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.93E-010  (Modified Grain method)
    Subcooled liquid VP: 5.83E-008 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):  0.0004887
       log Kow used: 7.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00039804 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 :   1.67E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.152E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.75  (KowWin est)
  Log Kaw used:  -4.166  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.916
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6490
   Biowin2 (Non-Linear Model)     :   0.6612
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4558  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5517  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5883
   Biowin6 (MITI Non-Linear Model):   0.1943
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8235
 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):  7.77E-006 Pa (5.83E-008 mm Hg)
  Log Koa (Koawin est  ): 11.916
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.386 
       Octanol/air (Koa) model:  0.202 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.933 
       Mackay model           :  0.969 
       Octanol/air (Koa) model:  0.942 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 116.5376 E-12 cm3/molecule-sec
      Half-Life =     0.092 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.101 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): 0.951 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.137E+006
      Log Koc:  6.056 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.251E-002  L/mol-sec
  Kb Half-Life at pH 8:     356.436  days   
  Kb Half-Life at pH 7:       9.759  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.283 (BCF = 191.7)
       log Kow used: 7.75 (estimated)

 Volatilization from Water:
    Henry LC:  1.67E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:        728  hours   (30.33 days)
    Half-Life from Model Lake :       8115  hours   (338.1 days)

 Removal In Wastewater Treatment:
    Total removal:              94.00  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.22  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       0.0197          1.38         1000       
   Water     1.93            900          1000       
   Soil      29              1.8e+003     1000       
   Sediment  69.1            8.1e+003     0          
     Persistence Time: 3.13e+003 hr




                    

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