ChemSpider 2D Image | Pingbeinine | C28H47NO3

Pingbeinine

  • Molecular FormulaC28H47NO3
  • Average mass445.678 Da
  • Monoisotopic mass445.355591 Da
  • ChemSpider ID116190

  • defined stereocentres - 11 of 11 defined stereocentres

More details:

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

(3β,16β,17β)-17-{(1S)-1-[(2R,5R)-5-Hydroxy-1,5-dimethyl-2-piperidinyl]ethyl}androst-5-en-3,16-diol [German] [ACD/IUPAC Name]
(3β,16β,17β)-17-{(1S)-1-[(2R,5R)-5-Hydroxy-1,5-dimethyl-2-piperidinyl]ethyl}androst-5-ene-3,16-diol [ACD/IUPAC Name]
(3β,16β,17β)-17-{(1S)-1-[(2R,5R)-5-Hydroxy-1,5-diméthyl-2-pipéridinyl]éthyl}androst-5-ène-3,16-diol [French] [ACD/IUPAC Name]
Androst-5-ene-3,16-diol, 17-[(1S)-1-[(2R,5R)-5-hydroxy-1,5-dimethyl-2-piperidinyl]ethyl]-, (3β,16β,17β)- [ACD/Index Name]
Pingbeinine
131984-89-9 [RN]
16,28-Secosolanid-5-ene-3,16,25-triol, 28-methyl-, (3β,16β,25β)-

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

Density: 1.1±0.1 g/cm3
Boiling Point: 569.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.5 mmHg at 25°C
Enthalpy of Vaporization: 98.1±6.0 kJ/mol
Flash Point: 266.6±28.8 °C
Index of Refraction: 1.577
Molar Refractivity: 129.5±0.4 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.59
ACD/LogD (pH 5.5): 1.32
ACD/BCF (pH 5.5): 1.08
ACD/KOC (pH 5.5): 4.87
ACD/LogD (pH 7.4): 1.87
ACD/BCF (pH 7.4): 3.83
ACD/KOC (pH 7.4): 17.31
Polar Surface Area: 64 Å2
Polarizability: 51.3±0.5 10-24cm3
Surface Tension: 49.9±5.0 dyne/cm
Molar Volume: 390.6±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) =  4.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  531.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  227.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.21E-014  (Modified Grain method)
    Subcooled liquid VP: 1.79E-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):  1.784
       log Kow used: 4.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  425.79 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.68E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.977E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.63  (KowWin est)
  Log Kaw used:  -8.823  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.453
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0958
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6430  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7153  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0685
   Biowin6 (MITI Non-Linear Model):   0.0015
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.5371
 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):  2.39E-010 Pa (1.79E-012 mm Hg)
  Log Koa (Koawin est  ): 13.453
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.26E+004 
       Octanol/air (Koa) model:  6.97 
   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 = 262.1627 E-12 cm3/molecule-sec
      Half-Life =     0.041 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.375 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    :  1.469E+005
      Log Koc:  5.167 

 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 = 2.868 (BCF = 737.4)
       log Kow used: 4.63 (estimated)

 Volatilization from Water:
    Henry LC:  3.68E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.359E+007  hours   (1.399E+006 days)
    Half-Life from Model Lake : 3.664E+008  hours   (1.527E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              62.65  percent
    Total biodegradation:        0.57  percent
    Total sludge adsorption:    62.08  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       0.00703         0.775        1000       
   Water     5.36            4.32e+003    1000       
   Soil      83.5            8.64e+003    1000       
   Sediment  11.1            3.89e+004    0          
     Persistence Time: 5.08e+003 hr

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