ChemSpider 2D Image | Bolenol | C20H32O

Bolenol

  • Molecular FormulaC20H32O
  • Average mass288.467 Da
  • Monoisotopic mass288.245331 Da
  • ChemSpider ID10128606
  • defined stereocentres - 6 of 6 defined stereocentres


More details:






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

(17a)-19-Norpregn-5-en-17-ol
(17α)-19-Norpregn-5-en-17-ol [ACD/IUPAC Name]
(17α)-19-Norpregn-5-en-17-ol [German] [ACD/IUPAC Name]
(17α)-19-Norprégn-5-én-17-ol [French] [ACD/IUPAC Name]
19-Nor-17a-pregn-5-en-17-ol
19-Nor-17α-pregn-5-en-17-ol
19-Nor-17α-pregn-5-en-17-ol
19-Norpregn-5-en-17-ol, (17α)-
19-Norpregn-5-en-17-ol, (17α)-
1BBD3123X6
More...

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

D03146 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 401.4±44.0 °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: 167.4±20.7 °C
Index of Refraction: 1.547
Molar Refractivity: 87.6±0.4 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 6.51
ACD/LogD (pH 5.5): 5.75
ACD/BCF (pH 5.5): 13879.00
ACD/KOC (pH 5.5): 32113.54
ACD/LogD (pH 7.4): 5.75
ACD/BCF (pH 7.4): 13879.00
ACD/KOC (pH 7.4): 32113.54
Polar Surface Area: 20 Å2
Polarizability: 34.7±0.5 10-24cm3
Surface Tension: 40.9±5.0 dyne/cm
Molar Volume: 276.3±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) =  5.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  363.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  126.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.09E-007  (Modified Grain method)
    Subcooled liquid VP: 2.14E-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):  0.8927
       log Kow used: 5.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.2789 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.30E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.887E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.52  (KowWin est)
  Log Kaw used:  -3.027  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.547
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2423
   Biowin2 (Non-Linear Model)     :   0.0106
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1374  (months      )
   Biowin4 (Primary Survey Model) :   3.1247  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2729
   Biowin6 (MITI Non-Linear Model):   0.0523
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9614
 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):  0.000285 Pa (2.14E-006 mm Hg)
  Log Koa (Koawin est  ): 8.547
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0105 
       Octanol/air (Koa) model:  8.65E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.275 
       Mackay model           :  0.457 
       Octanol/air (Koa) model:  0.00687 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 116.4506 E-12 cm3/molecule-sec
      Half-Life =     0.092 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.102 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.000000 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.378 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.366 (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 = 3.551 (BCF = 3560)
       log Kow used: 5.52 (estimated)

 Volatilization from Water:
    Henry LC:  2.3E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      44.97  hours   (1.874 days)
    Half-Life from Model Lake :        633  hours   (26.37 days)

 Removal In Wastewater Treatment:
    Total removal:              88.55  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    87.72  percent
    Total to Air:                0.08  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00897         0.496        1000       
   Water     5.12            1.44e+003    1000       
   Soil      49.3            2.88e+003    1000       
   Sediment  45.5            1.3e+004     0          
     Persistence Time: 2.82e+003 hr




                    

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