ChemSpider 2D Image | (3beta,16beta,17beta)-17-{(1S)-1-[(5R)-5-Methyl-3,4,5,6-tetrahydro-2-pyridinyl]ethyl}androst-5-ene-3,16-diyl diacetate | C31H47NO4

(3β,16β,17β)-17-{(1S)-1-[(5R)-5-Methyl-3,4,5,6-tetrahydro-2-pyridinyl]ethyl}androst-5-ene-3,16-diyl diacetate

  • Molecular FormulaC31H47NO4
  • Average mass497.709 Da
  • Monoisotopic mass497.350494 Da
  • ChemSpider ID9908490

  • defined stereocentres - 10 of 10 defined stereocentres

More details:

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

(3β,16β,17β)-17-{(1S)-1-[(5R)-5-Methyl-3,4,5,6-tetrahydro-2-pyridinyl]ethyl}androst-5-en-3,16-diyl-diacetat [German] [ACD/IUPAC Name]
(3β,16β,17β)-17-{(1S)-1-[(5R)-5-Methyl-3,4,5,6-tetrahydro-2-pyridinyl]ethyl}androst-5-ene-3,16-diyl diacetate [ACD/IUPAC Name]
Androst-5-ene-3,16-diol, 17-[(1S)-1-[(5R)-3,4,5,6-tetrahydro-5-methyl-2-pyridinyl]ethyl]-, diacetate (ester), (3β,16β,17β)- [ACD/Index Name]
Diacétate de (3β,16β,17β)-17-{(1S)-1-[(5R)-5-méthyl-3,4,5,6-tétrahydro-2-pyridinyl]éthyl}androst-5-ène-3,16-diyle [French] [ACD/IUPAC Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 563.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.6±3.0 kJ/mol
Flash Point: 154.3±23.2 °C
Index of Refraction: 1.606
Molar Refractivity: 140.2±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 8.49
ACD/LogD (pH 5.5): 5.90
ACD/BCF (pH 5.5): 6240.50
ACD/KOC (pH 5.5): 5229.09
ACD/LogD (pH 7.4): 7.05
ACD/BCF (pH 7.4): 89994.61
ACD/KOC (pH 7.4): 75408.94
Polar Surface Area: 65 Å2
Polarizability: 55.6±0.5 10-24cm3
Surface Tension: 41.6±7.0 dyne/cm
Molar Volume: 406.2±7.0 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) =  9.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  503.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  203.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.92E-010  (Modified Grain method)
    Subcooled liquid VP: 2.25E-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):  4.377e-006
       log Kow used: 9.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0001841 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.67E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.369E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  9.64  (KowWin est)
  Log Kaw used:  -4.635  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.275
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4911
   Biowin2 (Non-Linear Model)     :   0.6578
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9554  (months      )
   Biowin4 (Primary Survey Model) :   3.2807  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2965
   Biowin6 (MITI Non-Linear Model):   0.0095
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1295
 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):  3E-006 Pa (2.25E-008 mm Hg)
  Log Koa (Koawin est  ): 14.275
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1 
       Octanol/air (Koa) model:  46.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.973 
       Mackay model           :  0.988 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 125.8952 E-12 cm3/molecule-sec
      Half-Life =     0.085 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.020 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): 0.98 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.142E+007
      Log Koc:  7.058 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.581E-001  L/mol-sec
  Kb Half-Life at pH 8:      50.728  days   
  Kb Half-Life at pH 7:       1.389  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.200 (BCF = 15.85)
       log Kow used: 9.64 (estimated)

 Volatilization from Water:
    Henry LC:  5.67E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2306  hours   (96.08 days)
    Half-Life from Model Lake : 2.534E+004  hours   (1056 days)

 Removal In Wastewater Treatment:
    Total removal:              94.04  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.26  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       0.0124          1.32         1000       
   Water     1.38            1.44e+003    1000       
   Soil      30.5            2.88e+003    1000       
   Sediment  68.1            1.3e+004     0          
     Persistence Time: 4.76e+003 hr

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