ChemSpider 2D Image | 16,28-Secosolanid-5-ene-3,16,20-triol, (3beta,16beta)- | C27H45NO3

16,28-Secosolanid-5-ene-3,16,20-triol, (3β,16β)-

  • Molecular FormulaC27H45NO3
  • Average mass431.651 Da
  • Monoisotopic mass431.339935 Da
  • ChemSpider ID20100598

  • defined stereocentres - 11 of 11 defined stereocentres

More details:

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

(3β,16β,17β)-17-{(1R)-1-Hydroxy-1-[(2R,5S)-5-methyl-2-piperidinyl]ethyl}androst-5-en-3,16-diol [German] [ACD/IUPAC Name]
(3β,16β,17β)-17-{(1R)-1-Hydroxy-1-[(2R,5S)-5-methyl-2-piperidinyl]ethyl}androst-5-ene-3,16-diol [ACD/IUPAC Name]
(3β,16β,17β)-17-{(1R)-1-Hydroxy-1-[(2R,5S)-5-méthyl-2-pipéridinyl]éthyl}androst-5-ène-3,16-diol [French] [ACD/IUPAC Name]
16,28-Secosolanid-5-ene-3,16,20-triol, (3β,16β)-
Androst-5-ene-3,16-diol, 17-[(1R)-1-hydroxy-1-[(2R,5S)-5-methyl-2-piperidinyl]ethyl]-, (3β,16β,17β)- [ACD/Index Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 576.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.6 mmHg at 25°C
Enthalpy of Vaporization: 99.2±6.0 kJ/mol
Flash Point: 72.8±19.3 °C
Index of Refraction: 1.578
Molar Refractivity: 124.6±0.4 cm3
#H bond acceptors: 4
#H bond donors: 4
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.24
ACD/LogD (pH 5.5): 1.25
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.40
ACD/LogD (pH 7.4): 1.53
ACD/BCF (pH 7.4): 1.80
ACD/KOC (pH 7.4): 8.40
Polar Surface Area: 73 Å2
Polarizability: 49.4±0.5 10-24cm3
Surface Tension: 50.2±5.0 dyne/cm
Molar Volume: 375.7±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) =  4.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  537.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  230.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.65E-015  (Modified Grain method)
    Subcooled liquid VP: 1.07E-012 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):  3.312
       log Kow used: 4.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1282.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.68E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.140E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.42  (KowWin est)
  Log Kaw used:  -9.163  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.583
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4615
   Biowin2 (Non-Linear Model)     :   0.0071
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9533  (months      )
   Biowin4 (Primary Survey Model) :   3.0668  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2910
   Biowin6 (MITI Non-Linear Model):   0.0038
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0001
 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):  1.43E-010 Pa (1.07E-012 mm Hg)
  Log Koa (Koawin est  ): 13.583
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.1E+004 
       Octanol/air (Koa) model:  9.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 294.4820 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.151 Min
   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): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.212E+005
      Log Koc:  5.084 

 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 = 2.705 (BCF = 507.1)
       log Kow used: 4.42 (estimated)

 Volatilization from Water:
    Henry LC:  1.68E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.241E+007  hours   (3.017E+006 days)
    Half-Life from Model Lake : 7.899E+008  hours   (3.291E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              51.76  percent
    Total biodegradation:        0.49  percent
    Total sludge adsorption:    51.27  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       0.018           0.706        1000       
   Water     12              1.44e+003    1000       
   Soil      78.1            2.88e+003    1000       
   Sediment  9.85            1.3e+004     0          
     Persistence Time: 1.81e+003 hr

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