ChemSpider 2D Image | nandrolone furylpropionate | C25H32O4

nandrolone furylpropionate

  • Molecular FormulaC25H32O4
  • Average mass396.519 Da
  • Monoisotopic mass396.230072 Da
  • ChemSpider ID99880

  • 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 3-(2-furyl)propanoate [ACD/IUPAC Name]
(17β)-3-Oxoestr-4-en-17-yl-3-(2-furyl)propanoat [German] [ACD/IUPAC Name]
17β-Hydroxyestr-4-en-3-one 17-(3-(2-furyl)propionate)
231-580-5 [EINECS]
2-Furanpropanoic acid, (17β)-3-oxoestr-4-en-17-yl ester [ACD/Index Name]
3-(2-Furyl)propanoate de (17β)-3-oxoestr-4-én-17-yle [French] [ACD/IUPAC Name]
7642-64-0 [RN]
Estr-4-en-3-one, 17-(3-(2-furanyl)-1-oxopropoxy)-, (17β)-
nandrolone furylpropionate
[(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] 3-(2-furyl)propanoate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

W1309SNY8U [DBID]
D01737 [DBID]
UNII:W1309SNY8U [DBID]
UNII-W1309SNY8U [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 529.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.4±3.0 kJ/mol
Flash Point: 273.8±30.1 °C
Index of Refraction: 1.567
Molar Refractivity: 109.9±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.14
ACD/LogD (pH 5.5): 4.71
ACD/BCF (pH 5.5): 2237.98
ACD/KOC (pH 5.5): 8698.09
ACD/LogD (pH 7.4): 4.71
ACD/BCF (pH 7.4): 2237.98
ACD/KOC (pH 7.4): 8698.09
Polar Surface Area: 57 Å2
Polarizability: 43.6±0.5 10-24cm3
Surface Tension: 47.4±5.0 dyne/cm
Molar Volume: 336.5±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) =  5.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  469.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  198.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.37E-009  (Modified Grain method)
    Subcooled liquid VP: 1.58E-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):  0.0803
       log Kow used: 5.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.08486 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 :   1.85E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.540E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.39  (KowWin est)
  Log Kaw used:  -6.121  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.511
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6105
   Biowin2 (Non-Linear Model)     :   0.4646
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1536  (months      )
   Biowin4 (Primary Survey Model) :   3.2604  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3066
   Biowin6 (MITI Non-Linear Model):   0.0361
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0162
 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):  2.11E-005 Pa (1.58E-007 mm Hg)
  Log Koa (Koawin est  ): 11.511
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.142 
       Octanol/air (Koa) model:  0.0796 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.837 
       Mackay model           :  0.919 
       Octanol/air (Koa) model:  0.864 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 208.5284 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.616 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
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.878 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.416E+005
      Log Koc:  5.533 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.355E-002  L/mol-sec
  Kb Half-Life at pH 8:     126.236  days   
  Kb Half-Life at pH 7:       3.456  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.450 (BCF = 2819)
       log Kow used: 5.39 (estimated)

 Volatilization from Water:
    Henry LC:  1.85E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.302E+004  hours   (2626 days)
    Half-Life from Model Lake : 6.877E+005  hours   (2.865E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              86.73  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    85.99  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       0.0149          0.925        1000       
   Water     6.05            1.44e+003    1000       
   Soil      52.1            2.88e+003    1000       
   Sediment  41.9            1.3e+004     0          
     Persistence Time: 2.78e+003 hr

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