ChemSpider 2D Image | .beta.-Estradiol | C18H24O2

β-Estradiol

  • Molecular FormulaC18H24O2
  • Average mass272.382 Da
  • Monoisotopic mass272.177643 Da
  • ChemSpider ID5554
  • defined stereocentres - 5 of 5 defined stereocentres


More details:



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β-Estradiol
(+)-3,17b-Estradiol
(+)-3,17β-Estradiol
(17b)-estra-1(10),2,4-triene-3,17-diol
(17b)-Estra-1,3,5(10)-triene-3,17-diol
(17β)-Estra-1(10),2,4-trien-3,17-diol [German] [ACD/IUPAC Name]
(17β)-Estra-1(10),2,4-triene-3,17-diol [ACD/IUPAC Name]
(17β)-Estra-1(10),2,4-triène-3,17-diol [French] [ACD/IUPAC Name]
(8R,9S,13S,14S,17S)-13-Methyl-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-3,17-diol
(8R,9S,13S,14S,17S)-13-méthyl-7,8,9,11,12,13,14,15,16,17-décahydro-6H-cyclopenta[a]phénanthrène-3,17-diol [French]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

46550_RIEDEL [DBID]
AIDS121649 [DBID]
AIDS-121649 [DBID]
Bio1_000403 [DBID]
Bio1_000892 [DBID]
Bio1_001381 [DBID]
Bio2_000363 [DBID]
Bio2_000843 [DBID]
C00951 [DBID]
CCRIS 280 [DBID]
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  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      solid Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable. Incompatible with strong oxidizing agents. Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      45-60-61 Alfa Aesar L03801
      53-20-36-45-60 Alfa Aesar L03801
      Danger Alfa Aesar L03801
      G03CA03 Wikidata Q422416
      H350-H360 Alfa Aesar L03801
      P261; P262 Biosynth Q-201503
      P281-P201-P202-P308+P313-P405-P501a Alfa Aesar L03801
      Safety glasses. Oxford University Chemical Safety Data (No longer updated) More details
    • Target Organs:

      Androgen Receptor agonist; Estrogen receptor agonist TargetMol T1048
    • Chemical Class:

      The 17<stereo>beta</stereo>-isomer of estradiol. ChEBI CHEBI:16469
    • Compound Source:

      Isol. from ovaries and pregnancy urine. Sex pheromone for mallard ducks Zerenex Molecular [ZBioX-0672]
    • Bio Activity:

      Androgen Receptor ;Estrogen receptor TargetMol T1048
      Endocrinology/ Hormones TargetMol T1048
      Endogenous ER agonist Tocris Bioscience 2824
      Endogenous estrogen receptor (ER) agonist (Ki values are 0.12 and 0.13 nM for ER? and ER? respectively). Also high affinity ligand at membrane estrogen GPR30 receptors. ?-Estradiol (Cat. No. 2823) als o available. Tocris Bioscience 2824
      Endogenous estrogen receptor (ER) agonist (Ki values are 0.12 and 0.13 nM for ER? and ER? respectively). Also high affinity ligand at membrane estrogen GPR30 receptors. ?-Estradiol (Cat. No. 2823) also available. Tocris Bioscience 2824
      Endogenous estrogen receptor (ER) agonist (Ki values are 0.12 and 0.13 nM for ERalpha and ERbeta respectively). Also high affinity ligand at membrane estrogen GPR30 receptors. alpha-Estradiol (Cat. No. 2823) also available. Tocris Bioscience 2824
      Endogenous estrogen receptor (ER) agonist (Ki values are 0.12 and 0.13 nM for ERalpha and ERbeta respectively). Also high affinity ligand at membrane estrogen GPR30 receptors. alpha-Estradiol and Deuterated analog also available. Tocris Bioscience 2824
      Estradiol (E2) is a potent mammalian estrogenic hormone that is produced in the ovaries (by the granulosa cells), placenta, testis and possibly the adrenal cortex.; Target: Estrogen Receptors; Estradi ol (E2 or 17?-estradiol, also oestradiol) is a sex hormone. MedChem Express HY-B0141
      Estrogen and Related Receptors Tocris Bioscience 2824
      Estrogen Receptor/ERR MedChem Express HY-B0141
      Nuclear Receptors Tocris Bioscience 2824
      Others MedChem Express HY-B0141
      The most potent of the natural estrogens; Zerenex Molecular [ZBioX-0672]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 445.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 74.2±3.0 kJ/mol
Flash Point: 209.6±23.3 °C
Index of Refraction: 1.599
Molar Refractivity: 79.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 4.13
ACD/LogD (pH 5.5): 3.62
ACD/BCF (pH 5.5): 329.70
ACD/KOC (pH 5.5): 2208.39
ACD/LogD (pH 7.4): 3.62
ACD/BCF (pH 7.4): 329.27
ACD/KOC (pH 7.4): 2205.52
Polar Surface Area: 40 Å2
Polarizability: 31.5±0.5 10-24cm3
Surface Tension: 49.0±3.0 dyne/cm
Molar Volume: 232.6±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) =  3.94
    Log Kow (Exper. database match) =  4.01
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  395.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  152.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.99E-009  (Modified Grain method)
    MP  (exp database):  221.5 deg C
    Subcooled liquid VP: 2.51E-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):  81.97
       log Kow used: 4.01 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  3.6 mg/L (27 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)
     Water Sol (Exper. database match) =  3.9 mg/L (25 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  50.075 mg/L
    Wat Sol (Exper. database match) =  3.60
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)
    Wat Sol (Exper. database match) =  3.90
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.64E-011  atm-m3/mole
   Group Method:   1.41E-012  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.701E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.01  (exp database)
  Log Kaw used:  -8.827  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.837
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8178
   Biowin2 (Non-Linear Model)     :   0.6452
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4518  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3334  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2903
   Biowin6 (MITI Non-Linear Model):   0.1058
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3354
 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):  3.35E-005 Pa (2.51E-007 mm Hg)
  Log Koa (Koawin est  ): 12.837
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0896 
       Octanol/air (Koa) model:  1.69 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.764 
       Mackay model           :  0.878 
       Octanol/air (Koa) model:  0.993 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 122.7292 E-12 cm3/molecule-sec
      Half-Life =     0.087 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.046 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.821 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.603E+004
      Log Koc:  4.205 

 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 = 2.388 (BCF = 244.2)
       log Kow used: 4.01 (expkow database)

 Volatilization from Water:
    Henry LC:  1.41E-012 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 6.853E+008  hours   (2.855E+007 days)
    Half-Life from Model Lake : 7.476E+009  hours   (3.115E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              30.52  percent
    Total biodegradation:        0.32  percent
    Total sludge adsorption:    30.20  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       0.000262        2.09         1000       
   Water     10.9            900          1000       
   Soil      86.4            1.8e+003     1000       
   Sediment  2.64            8.1e+003     0          
     Persistence Time: 1.89e+003 hr




                    

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