ChemSpider 2D Image | (7alpha,17beta)-7-Methyl-3-oxoestr-4-en-17-yl 1-adamantanecarboxylate | C30H42O3

(7α,17β)-7-Methyl-3-oxoestr-4-en-17-yl 1-adamantanecarboxylate

  • Molecular FormulaC30H42O3
  • Average mass450.653 Da
  • Monoisotopic mass450.313385 Da
  • ChemSpider ID57819

  • defined stereocentres - 7 of 11 defined stereocentres

More details:

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

(7α,17β)-7-Methyl-3-oxoestr-4-en-17-yl 1-adamantanecarboxylate [ACD/IUPAC Name]
(7α,17β)-7-Methyl-3-oxoestr-4-en-17-yl-1-adamantancarboxylat [German] [ACD/IUPAC Name]
1-Adamantanecarboxylate de (7α,17β)-7-méthyl-3-oxoestr-4-én-17-yle [French] [ACD/IUPAC Name]
Estr-4-en-3-one, 17β-hydroxy-7α-methyl-, 1-adamantanecarboxylate
Tricyclo[3.3.1.13,7]decane-1-carboxylic acid, (7α,17β)-7-methyl-3-oxoestr-4-en-17-yl ester [ACD/Index Name]
1-Adamantanecarboxylic acid, ester with 17β-hydroxy-7α-methylestr-4-en-3-one
26858-97-9 [RN]
7-α-Methyl-19-nortestosterone 17-(1-adamantoate)
Estr-4-en-3-one, 7-methyl-17-((tricyclo(3.3.1.13,7)dec-1-ylcarbonyl)oxy)-, (7α,17β)-

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

Density: 1.2±0.1 g/cm3
Boiling Point: 564.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.8±3.0 kJ/mol
Flash Point: 239.5±30.2 °C
Index of Refraction: 1.576
Molar Refractivity: 128.1±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 7.27
ACD/LogD (pH 5.5): 6.33
ACD/BCF (pH 5.5): 37903.52
ACD/KOC (pH 5.5): 65917.72
ACD/LogD (pH 7.4): 6.33
ACD/BCF (pH 7.4): 37903.52
ACD/KOC (pH 7.4): 65917.72
Polar Surface Area: 43 Å2
Polarizability: 50.8±0.5 10-24cm3
Surface Tension: 47.2±5.0 dyne/cm
Molar Volume: 387.0±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) =  8.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  504.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  214.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.03E-010  (Modified Grain method)
    Subcooled liquid VP: 2.13E-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):  0.0001131
       log Kow used: 8.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.012e-005 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 :   2.52E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.064E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.33  (KowWin est)
  Log Kaw used:  -4.987  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.317
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3461
   Biowin2 (Non-Linear Model)     :   0.0388
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8967  (months      )
   Biowin4 (Primary Survey Model) :   3.0974  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3436
   Biowin6 (MITI Non-Linear Model):   0.0118
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4902
 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):  2.84E-006 Pa (2.13E-008 mm Hg)
  Log Koa (Koawin est  ): 13.317
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.06 
       Octanol/air (Koa) model:  5.09 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.974 
       Mackay model           :  0.988 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 127.3849 E-12 cm3/molecule-sec
      Half-Life =     0.084 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.008 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): 0.981 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.099E+006
      Log Koc:  6.491 

 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 = 2.985 (BCF = 966.7)
       log Kow used: 8.33 (estimated)

 Volatilization from Water:
    Henry LC:  2.52E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       4934  hours   (205.6 days)
    Half-Life from Model Lake : 5.401E+004  hours   (2250 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  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       0.0123          1.31         1000       
   Water     1.39            1.44e+003    1000       
   Soil      30.5            2.88e+003    1000       
   Sediment  68.1            1.3e+004     0          
     Persistence Time: 4.75e+003 hr

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