ChemSpider 2D Image | 16,28-Secosolanida-5,22(28)-dien-3-ol, (3beta)- | C27H43NO

16,28-Secosolanida-5,22(28)-dien-3-ol, (3β)-

  • Molecular FormulaC27H43NO
  • Average mass397.636 Da
  • Monoisotopic mass397.334473 Da
  • ChemSpider ID141486

  • defined stereocentres - 9 of 9 defined stereocentres

More details:

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

(3β,17β)-17-{(1S)-1-[(5S)-5-Methyl-3,4,5,6-tetrahydro-2-pyridinyl]ethyl}androst-5-en-3-ol [ACD/IUPAC Name]
(3β,17β)-17-{(1S)-1-[(5S)-5-Methyl-3,4,5,6-tetrahydro-2-pyridinyl]ethyl}androst-5-en-3-ol [German] [ACD/IUPAC Name]
(3β,17β)-17-{(1S)-1-[(5S)-5-Méthyl-3,4,5,6-tétrahydro-2-pyridinyl]éthyl}androst-5-én-3-ol [French] [ACD/IUPAC Name]
16,28-Secosolanida-5,22(28)-dien-3-ol, (3β)-
Androst-5-en-3-ol, 17-[(1S)-1-[(5S)-3,4,5,6-tetrahydro-5-methyl-2-pyridinyl]ethyl]-, (3β,17β)- [ACD/Index Name]
(20S,25S)-22,26-iminocholesta-5,22(N)-dien-3β-ol
14320-81-1 [RN]
Verazine

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

Density: 1.2±0.1 g/cm3
Boiling Point: 510.9±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization: 90.0±6.0 kJ/mol
Flash Point: 341.7±11.9 °C
Index of Refraction: 1.628
Molar Refractivity: 118.5±0.5 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 8.49
ACD/LogD (pH 5.5): 5.39
ACD/BCF (pH 5.5): 2559.78
ACD/KOC (pH 5.5): 2764.04
ACD/LogD (pH 7.4): 6.55
ACD/BCF (pH 7.4): 37032.58
ACD/KOC (pH 7.4): 39987.69
Polar Surface Area: 33 Å2
Polarizability: 47.0±0.5 10-24cm3
Surface Tension: 41.7±7.0 dyne/cm
Molar Volume: 333.7±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) =  9.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  464.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  196.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.55E-011  (Modified Grain method)
    Subcooled liquid VP: 2.23E-009 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):  4.74e-005
       log Kow used: 9.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0028677 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.66E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.919E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  9.16  (KowWin est)
  Log Kaw used:  -3.825  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.985
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3491
   Biowin2 (Non-Linear Model)     :   0.0069
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0561  (months      )
   Biowin4 (Primary Survey Model) :   3.0966  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0743
   Biowin6 (MITI Non-Linear Model):   0.0049
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3407
 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):  2.97E-007 Pa (2.23E-009 mm Hg)
  Log Koa (Koawin est  ): 12.985
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  10.1 
       Octanol/air (Koa) model:  2.37 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.995 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 129.4263 E-12 cm3/molecule-sec
      Half-Life =     0.083 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.992 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): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.855E+006
      Log Koc:  6.456 

 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 = 1.847 (BCF = 70.35)
       log Kow used: 9.16 (estimated)

 Volatilization from Water:
    Henry LC:  3.66E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:        321  hours   (13.38 days)
    Half-Life from Model Lake :       3669  hours   (152.9 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  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       0.0122          1.29         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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