ChemSpider 2D Image | (3beta,5alpha,16alpha)-17-{(1S)-1-[(5S)-5-Methyl-3,4,5,6-tetrahydro-2-pyridinyl]ethyl}androstane-3,16-diol | C27H45NO2

(3β,5α,16α)-17-{(1S)-1-[(5S)-5-Methyl-3,4,5,6-tetrahydro-2-pyridinyl]ethyl}androstane-3,16-diol

  • Molecular FormulaC27H45NO2
  • Average mass415.652 Da
  • Monoisotopic mass415.345032 Da
  • ChemSpider ID140861
  • defined stereocentres - 10 of 11 defined stereocentres


More details:






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

(3β,5α,16α)-17-{(1S)-1-[(5S)-5-Methyl-3,4,5,6-tetrahydro-2-pyridinyl]ethyl}androstan-3,16-diol [German] [ACD/IUPAC Name]
(3β,5α,16α)-17-{(1S)-1-[(5S)-5-Methyl-3,4,5,6-tetrahydro-2-pyridinyl]ethyl}androstane-3,16-diol [ACD/IUPAC Name]
(3β,5α,16α)-17-{(1S)-1-[(5S)-5-Méthyl-3,4,5,6-tétrahydro-2-pyridinyl]éthyl}androstane-3,16-diol [French] [ACD/IUPAC Name]
Androstane-3,16-diol, 17-[(1S)-1-[(5S)-3,4,5,6-tetrahydro-5-methyl-2-pyridinyl]ethyl]-, (3β,5α,16α)- [ACD/Index Name]
(25S)-Isosolafloridine
(3-β,5-α,16-α)-16,28-Secosolanid-22(28)-ene-3,16-diol
16,28-Secosolanid-22(28)-ene-3,16-diol, (3-β,5-α,16-α)-
25-Isosolafloridine
36297-66-2 [RN]
41035-83-0 [RN]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 534.0±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.2 mmHg at 25°C
Enthalpy of Vaporization: 93.2±6.0 kJ/mol
Flash Point: 359.4±9.6 °C
Index of Refraction: 1.641
Molar Refractivity: 119.3±0.5 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 7.11
ACD/LogD (pH 5.5): 4.61
ACD/BCF (pH 5.5): 657.65
ACD/KOC (pH 5.5): 1052.20
ACD/LogD (pH 7.4): 5.79
ACD/BCF (pH 7.4): 10131.51
ACD/KOC (pH 7.4): 16209.81
Polar Surface Area: 53 Å2
Polarizability: 47.3±0.5 10-24cm3
Surface Tension: 44.3±7.0 dyne/cm
Molar Volume: 330.9±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) =  8.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  496.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  211.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.91E-013  (Modified Grain method)
    Subcooled liquid VP: 7.52E-011 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):  0.0002868
       log Kow used: 8.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.056257 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.29E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.508E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.12  (KowWin est)
  Log Kaw used:  -5.278  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.398
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4993
   Biowin2 (Non-Linear Model)     :   0.0162
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1763  (months      )
   Biowin4 (Primary Survey Model) :   3.2001  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2006
   Biowin6 (MITI Non-Linear Model):   0.0059
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0555
 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):  1E-008 Pa (7.52E-011 mm Hg)
  Log Koa (Koawin est  ): 13.398
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  299 
       Octanol/air (Koa) model:  6.14 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  53.8880 E-12 cm3/molecule-sec
      Half-Life =     0.198 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.382 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.428E+005
      Log Koc:  5.155 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.281 (BCF = 1910)
       log Kow used: 8.12 (estimated)

 Volatilization from Water:
    Henry LC:  1.29E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       9255  hours   (385.6 days)
    Half-Life from Model Lake : 1.011E+005  hours   (4214 days)

 Removal In Wastewater Treatment:
    Total removal:              94.02  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.24  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       0.0365          4.76         1000       
   Water     1.36            1.44e+003    1000       
   Soil      32.2            2.88e+003    1000       
   Sediment  66.4            1.3e+004     0          
     Persistence Time: 4.92e+003 hr




                    

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