ChemSpider 2D Image | bolandiol | C18H28O2

bolandiol

  • Molecular FormulaC18H28O2
  • Average mass276.414 Da
  • Monoisotopic mass276.208923 Da
  • ChemSpider ID8011024

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

Featured data source
The Merck Index Online

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

(3β,17β)-Estr-4-en-3,17-diol [German] [ACD/IUPAC Name]
(3β,17β)-Estr-4-ene-3,17-diol [ACD/IUPAC Name]
(3β,17β)-Estr-4-ène-3,17-diol [French] [ACD/IUPAC Name]
19793-20-5 [RN]
3b,17b-Dihydroxyestr-4-ene
bolandiol [INN]
bolandiol [French] [INN]
bolandiol [Spanish] [INN]
bolandiolum [Latin] [INN]
Estr-4-ene-3,17-diol, (3β,17β)- [ACD/Index Name]
More...

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

49SD6G16U5 [DBID]
UNII:49SD6G16U5 [DBID]
UNII-49SD6G16U5 [DBID]
  • Miscellaneous

    • Chemical Class:

      A 3beta-hydroxy steroid that is estr-4-ene substituted by a beta-hydroxy group at positions 3 and 17. It is a synthetic anabolic steroid that is used as a dietary supplement by athletes to enhance per formance. ChEBI CHEBI:145661

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

Density: 1.1±0.1 g/cm3
Boiling Point: 431.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 79.3±6.0 kJ/mol
Flash Point: 199.4±23.3 °C
Index of Refraction: 1.574
Molar Refractivity: 79.8±0.4 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.53
ACD/LogD (pH 5.5): 3.38
ACD/BCF (pH 5.5): 220.25
ACD/KOC (pH 5.5): 1654.47
ACD/LogD (pH 7.4): 3.38
ACD/BCF (pH 7.4): 220.25
ACD/KOC (pH 7.4): 1654.47
Polar Surface Area: 40 Å2
Polarizability: 31.7±0.5 10-24cm3
Surface Tension: 47.4±5.0 dyne/cm
Molar Volume: 242.0±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) =  3.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  388.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  139.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.25E-008  (Modified Grain method)
    Subcooled liquid VP: 1.79E-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):  19.2
       log Kow used: 3.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1034.4 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.77E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.368E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.44  (KowWin est)
  Log Kaw used:  -4.710  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.150
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7495
   Biowin2 (Non-Linear Model)     :   0.4003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6961  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5544  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5188
   Biowin6 (MITI Non-Linear Model):   0.1320
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1091
 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-005 Pa (1.79E-007 mm Hg)
  Log Koa (Koawin est  ): 8.150
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.126 
       Octanol/air (Koa) model:  3.47E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.82 
       Mackay model           :  0.91 
       Octanol/air (Koa) model:  0.00277 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 124.7618 E-12 cm3/molecule-sec
      Half-Life =     0.086 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.029 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): 0.865 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  484.9
      Log Koc:  2.686 

 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 = 1.953 (BCF = 89.65)
       log Kow used: 3.44 (estimated)

 Volatilization from Water:
    Henry LC:  4.77E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2042  hours   (85.1 days)
    Half-Life from Model Lake : 2.242E+004  hours   (934.2 days)

 Removal In Wastewater Treatment:
    Total removal:              11.76  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.56  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0218          0.488        1000       
   Water     18.1            900          1000       
   Soil      80.7            1.8e+003     1000       
   Sediment  1.14            8.1e+003     0          
     Persistence Time: 1.06e+003 hr

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