ChemSpider 2D Image | (+)-Estrone | C18H22O2

(+)-Estrone

  • Molecular FormulaC18H22O2
  • Average mass270.366 Da
  • Monoisotopic mass270.161987 Da
  • ChemSpider ID5660
  • defined stereocentres - 4 of 4 defined stereocentres


More details:



Featured data source



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

(+)-Estrone
1,3,5-ESTRATRIEN-3-OL-17-ONE
3-Hydroxyestra-1(10),2,4-trien-17-on [German] [ACD/IUPAC Name]
3-Hydroxyestra-1(10),2,4-trien-17-one [ACD/IUPAC Name]
3-Hydroxyestra-1(10),2,4-trién-17-one [French] [ACD/IUPAC Name]
3-Hydroxyestra-1,3,5(10)-trien-17one
3-Hydroxyoestra-1,3,5(10)-trien-17-one
53-16-7 [RN]
Crinovaryl [Trade name]
Cristallovar [Trade name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

46573_RIEDEL [DBID]
AIDS031083 [DBID]
AIDS-031083 [DBID]
bmse000549 [DBID]
BRN 1915077 [DBID]
C00468 [DBID]
CCRIS 285 [DBID]
CHEBI:17263 [DBID]
CMC_13458 [DBID]
D00067 [DBID]
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  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Safety:

      P261; P262 Biosynth Q-201073
    • Target Organs:

      Estrogen/Progestogen Receptor agonist TargetMol T1009
    • Compound Source:

      Obt. from human pregnancy urine and from pregnant mares' urine. Also a trace constit. of plant tissues, e.g. seeds of date (Phoenix dactylifera) and pomegranate (Punica gran Zerenex Molecular [ZBioX-0539]
    • Bio Activity:

      Endocrinology/ Hormones TargetMol T1009
      Estrogen Receptor/ERR MedChem Express HY-B0234
      Estrogen/progestogen Receptor TargetMol T1009
      Estrone is an estrogenic hormone. MedChem Express
      Estrone is an estrogenic hormone.; Target: Estrogen Receptor/ERR; Estrone (E1) is an estrogenic hormone secreted by the ovary as well as adipose tissue with the chemical name of 3-hydroxyestra-1,3,5(1 0)-triene-17-one and the chemical formula C18H22O2. MedChem Express HY-B0234
      Estrone is an estrogenic hormone.;Target: Estrogen Receptor/ERREstrone (E1) is an estrogenic hormone secreted by the ovary as well as adipose tissue with the chemical name of 3-hydroxyestra-1,3,5(10)-triene-17-one and the chemical formula C18H22O2. Estrone is one of several natural estrogens, which also include estriol and estradiol. Estrone is the least abundant of the three hormones; estradiol is present almost always in the reproductive female body, and estriol is abundant primarily during pregnancy. Estrone is relevant to health and disease states because of its conversion to estrone sulfate, a long-lived derivative. Estrone sulfate acts as a reservoir that can be converted as needed to the more active estradiol. It is the predominant estrogen in postmenopausal women [1, 2]. MedChem Express HY-B0234
      Others MedChem Express HY-B0234
      Used therapeutically in combination with other natural estrogens Zerenex Molecular [ZBioX-0539]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 445.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 73.0±3.0 kJ/mol
Flash Point: 189.7±21.3 °C
Index of Refraction: 1.587
Molar Refractivity: 78.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.69
ACD/LogD (pH 5.5): 3.38
ACD/BCF (pH 5.5): 216.53
ACD/KOC (pH 5.5): 1634.43
ACD/LogD (pH 7.4): 3.38
ACD/BCF (pH 7.4): 216.23
ACD/KOC (pH 7.4): 1632.15
Polar Surface Area: 37 Å2
Polarizability: 30.9±0.5 10-24cm3
Surface Tension: 46.1±3.0 dyne/cm
Molar Volume: 232.1±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) =  3.43
    Log Kow (Exper. database match) =  3.13
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  391.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  153.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00509  (Modified Grain method)
    MP  (exp database):  260.2 deg C
    BP  (exp database):  154 deg C
    Subcooled liquid VP: 1.9 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):  146.8
       log Kow used: 3.13 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  30 mg/L (25 deg C)
        Exper. Ref:  MERCK INDEX (1996)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  19.907 mg/L
    Wat Sol (Exper. database match) =  30.00
       Exper. Ref:  MERCK INDEX (1996)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.80E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.233E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.13  (exp database)
  Log Kaw used:  -7.809  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.939
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6669
   Biowin2 (Non-Linear Model)     :   0.2801
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2738  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1846  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2405
   Biowin6 (MITI Non-Linear Model):   0.1074
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8995
 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):  253 Pa (1.9 mm Hg)
  Log Koa (Koawin est  ): 10.939
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.18E-008 
       Octanol/air (Koa) model:  0.0213 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.28E-007 
       Mackay model           :  9.47E-007 
       Octanol/air (Koa) model:  0.631 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 126.0707 E-12 cm3/molecule-sec
      Half-Life =     0.085 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.018 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 6.88E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.996E+004
      Log Koc:  4.477 

 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 = 1.710 (BCF = 51.3)
       log Kow used: 3.13 (expkow database)

 Volatilization from Water:
    Henry LC:  3.8E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.533E+006  hours   (1.056E+005 days)
    Half-Life from Model Lake : 2.764E+007  hours   (1.152E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               6.96  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.83  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       0.00279         2.04         1000       
   Water     12.6            900          1000       
   Soil      87              1.8e+003     1000       
   Sediment  0.385           8.1e+003     0          
     Persistence Time: 1.76e+003 hr




                    

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