ChemSpider 2D Image | (5alpha,17alpha)-19-Norpregnan-17-ol | C20H34O

(5α,17α)-19-Norpregnan-17-ol

  • Molecular FormulaC20H34O
  • Average mass290.483 Da
  • Monoisotopic mass290.260956 Da
  • ChemSpider ID19987867

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(5α,17α)-19-Norpregnan-17-ol [ACD/IUPAC Name]
(5α,17α)-19-Norpregnan-17-ol [German] [ACD/IUPAC Name]
(5α,17α)-19-Norprégnan-17-ol [French] [ACD/IUPAC Name]
19-Norpregnan-17-ol, (5α,17α)-
Estran-17-ol, 17-ethyl-, (5α,17β)- [ACD/Index Name]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 386.6±10.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 73.5±6.0 kJ/mol
Flash Point: 162.8±11.5 °C
Index of Refraction: 1.514
Molar Refractivity: 88.0±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 6.97
ACD/LogD (pH 5.5): 5.17
ACD/BCF (pH 5.5): 4975.23
ACD/KOC (pH 5.5): 15408.91
ACD/LogD (pH 7.4): 5.17
ACD/BCF (pH 7.4): 4975.23
ACD/KOC (pH 7.4): 15408.91
Polar Surface Area: 20 Å2
Polarizability: 34.9±0.5 10-24cm3
Surface Tension: 37.7±3.0 dyne/cm
Molar Volume: 292.4±3.0 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) =  5.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  359.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  120.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.14E-007  (Modified Grain method)
    Subcooled liquid VP: 2.77E-006 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):  0.7349
       log Kow used: 5.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.9392 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.22E-005  atm-m3/mole
   Group Method:   1.38E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.633E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.61  (KowWin est)
  Log Kaw used:  -3.042  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.652
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2414
   Biowin2 (Non-Linear Model)     :   0.0103
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1330  (months      )
   Biowin4 (Primary Survey Model) :   3.1217  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2929
   Biowin6 (MITI Non-Linear Model):   0.0533
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9684
 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):  0.000369 Pa (2.77E-006 mm Hg)
  Log Koa (Koawin est  ): 8.652
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00812 
       Octanol/air (Koa) model:  0.00011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.227 
       Mackay model           :  0.394 
       Octanol/air (Koa) model:  0.00874 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  35.7772 E-12 cm3/molecule-sec
      Half-Life =     0.299 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.588 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.31 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.943E+004
      Log Koc:  4.469 

 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 = 3.617 (BCF = 4142)
       log Kow used: 5.61 (estimated)

 Volatilization from Water:
    Henry LC:  1.38E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      724.8  hours   (30.2 days)
    Half-Life from Model Lake :       8050  hours   (335.4 days)

 Removal In Wastewater Treatment:
    Total removal:              89.52  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.76  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       0.0905          7.18         1000       
   Water     4.66            1.44e+003    1000       
   Soil      46.3            2.88e+003    1000       
   Sediment  49              1.3e+004     0          
     Persistence Time: 3.2e+003 hr

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