ChemSpider 2D Image | Pregnan-21-ol | C21H36O

Pregnan-21-ol

  • Molecular FormulaC21H36O
  • Average mass304.510 Da
  • Monoisotopic mass304.276611 Da
  • ChemSpider ID4573819

  • defined stereocentres - 6 of 7 defined stereocentres

More details:

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

Pregnan-21-ol [ACD/Index Name] [ACD/IUPAC Name]
Pregnan-21-ol [German] [ACD/Index Name] [ACD/IUPAC Name]
Prégnan-21-ol [French] [ACD/IUPAC Name]
21-hydroxypregnane
5-β-Pregnan-21-ol

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

CHEBI:15938 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 401.5±13.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 75.4±6.0 kJ/mol
Flash Point: 190.2±10.0 °C
Index of Refraction: 1.511
Molar Refractivity: 92.6±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 7.44
ACD/LogD (pH 5.5): 5.88
ACD/BCF (pH 5.5): 17407.27
ACD/KOC (pH 5.5): 37766.11
ACD/LogD (pH 7.4): 5.88
ACD/BCF (pH 7.4): 17407.27
ACD/KOC (pH 7.4): 37766.11
Polar Surface Area: 20 Å2
Polarizability: 36.7±0.5 10-24cm3
Surface Tension: 39.0±3.0 dyne/cm
Molar Volume: 309.2±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) =  6.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  380.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  132.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.85E-008  (Modified Grain method)
    Subcooled liquid VP: 6.94E-007 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):  0.2318
       log Kow used: 6.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1992 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.94E-005  atm-m3/mole
   Group Method:   2.18E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.011E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.10  (KowWin est)
  Log Kaw used:  -2.920  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.020
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3934
   Biowin2 (Non-Linear Model)     :   0.0255
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2620  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2310  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4617
   Biowin6 (MITI Non-Linear Model):   0.1362
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8097
 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):  9.25E-005 Pa (6.94E-007 mm Hg)
  Log Koa (Koawin est  ): 9.020
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0324 
       Octanol/air (Koa) model:  0.000257 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.539 
       Mackay model           :  0.722 
       Octanol/air (Koa) model:  0.0201 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  34.4727 E-12 cm3/molecule-sec
      Half-Life =     0.310 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.723 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.631 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.455E+004
      Log Koc:  4.737 

 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 = 3.995 (BCF = 9893)
       log Kow used: 6.10 (estimated)

 Volatilization from Water:
    Henry LC:  2.18E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      470.4  hours   (19.6 days)
    Half-Life from Model Lake :       5278  hours   (219.9 days)

 Removal In Wastewater Treatment:
    Total removal:              92.54  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.76  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       0.103           7.45         1000       
   Water     3.56            900          1000       
   Soil      36.6            1.8e+003     1000       
   Sediment  59.7            8.1e+003     0          
     Persistence Time: 2.68e+003 hr

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