ChemSpider 2D Image | Nandrolone cyclohexanecarboxylate | C25H36O3

Nandrolone cyclohexanecarboxylate

  • Molecular FormulaC25H36O3
  • Average mass384.552 Da
  • Monoisotopic mass384.266449 Da
  • ChemSpider ID8105617
  • defined stereocentres - 6 of 6 defined stereocentres


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

(17β)-3-Oxoestr-4-en-17-yl cyclohexanecarboxylate [ACD/IUPAC Name]
(17β)-3-Oxoestr-4-en-17-yl-cyclohexancarboxylat [German] [ACD/IUPAC Name]
18470-94-5 [RN]
242-351-4 [EINECS]
Cyclohexanecarboxylate de (17β)-3-oxoestr-4-én-17-yle [French] [ACD/IUPAC Name]
Cyclohexanecarboxylic acid, (17β)-3-oxoestr-4-en-17-yl ester [ACD/Index Name]
Nandrolone cyclohexanecarboxylate
[(8R,9S,10R,13S,14S,17S)-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] cyclohexanecarboxylate
17β-hydroxyestr-4-en-3-one 17-(cyclohexanecarboxylate)
cyclohexanecarboxylic acid [(8R,9S,10R,13S,14S,17S)-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] ester
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

45FAH33FMM [DBID]
UNII:45FAH33FMM [DBID]
UNII-45FAH33FMM [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: 514.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.6±3.0 kJ/mol
Flash Point: 221.3±30.2 °C
Index of Refraction: 1.552
Molar Refractivity: 109.1±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 5.95
ACD/LogD (pH 5.5): 5.21
ACD/BCF (pH 5.5): 5352.27
ACD/KOC (pH 5.5): 16236.03
ACD/LogD (pH 7.4): 5.21
ACD/BCF (pH 7.4): 5352.27
ACD/KOC (pH 7.4): 16236.03
Polar Surface Area: 43 Å2
Polarizability: 43.3±0.5 10-24cm3
Surface Tension: 44.5±5.0 dyne/cm
Molar Volume: 341.7±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) =  6.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  457.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  182.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.33E-009  (Modified Grain method)
    Subcooled liquid VP: 3.22E-007 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):  0.02398
       log Kow used: 6.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.097165 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 :   3.15E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.547E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.09  (KowWin est)
  Log Kaw used:  -4.890  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.980
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5615
   Biowin2 (Non-Linear Model)     :   0.3661
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2549  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3462  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4349
   Biowin6 (MITI Non-Linear Model):   0.0723
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1948
 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):  4.29E-005 Pa (3.22E-007 mm Hg)
  Log Koa (Koawin est  ): 10.980
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0699 
       Octanol/air (Koa) model:  0.0234 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.716 
       Mackay model           :  0.848 
       Octanol/air (Koa) model:  0.652 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 114.3622 E-12 cm3/molecule-sec
      Half-Life =     0.094 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.122 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): 0.782 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.891E+005
      Log Koc:  5.277 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  9.043E-003  L/mol-sec
  Kb Half-Life at pH 8:       2.429  years  
  Kb Half-Life at pH 7:      24.288  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.990 (BCF = 9769)
       log Kow used: 6.09 (estimated)

 Volatilization from Water:
    Henry LC:  3.15E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       3647  hours   (152 days)
    Half-Life from Model Lake : 3.995E+004  hours   (1665 days)

 Removal In Wastewater Treatment:
    Total removal:              92.50  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.73  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       0.0244          1.4          1000       
   Water     3.7             900          1000       
   Soil      35              1.8e+003     1000       
   Sediment  61.2            8.1e+003     0          
     Persistence Time: 2.58e+003 hr




                    

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