ChemSpider 2D Image | 3-Hydroxyestra-1,3,5(10)-trien-17-one | C18H22O2

3-Hydroxyestra-1,3,5(10)-trien-17-one

  • Molecular FormulaC18H22O2
  • Average mass270.366 Da
  • Monoisotopic mass270.161987 Da
  • ChemSpider ID678

More details:






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

3-Hydroxy-13-methyl-6,7,8,9,11,12,13,14,15,16-decahydro-17H-cyclopenta[a]phenanthren-17-on [German]
3-Hydroxy-13-methyl-6,7,8,9,11,12,13,14,15,16-decahydro-17H-cyclopenta[a]phenanthren-17-one
3-Hydroxy-13-méthyl-6,7,8,9,11,12,13,14,15,16-décahydro-17H-cyclopenta[a]phénanthrén-17-one [French]
3-Hydroxyestra-1,3,5(10)-trien-17-on [German] [ACD/IUPAC Name]
3-Hydroxyestra-1,3,5(10)-trien-17-one [ACD/IUPAC Name]
3-Hydroxyestra-1,3,5(10)-trién-17-one [French] [ACD/IUPAC Name]
Estra-1,3,5(10)-trien-17-one, 3-hydroxy- [ACD/Index Name]
(+)-Estrone
(8R,9S,13S,14S)-3-Hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
1,3,5(10)-Oestratrien-3-ol-17-one
More...

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

NSC9699 [DBID]
WAY 164397 [DBID]
WLN: L E5 B666 FVTTT&J E1 OQ [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      350 360FD LKT Labs [E7378]
      45 60 61 LKT Labs [E7378]
      Carc., Repr. LKT Labs [E7378]
  • Gas Chromatography
    • Retention Index (Kovats):

      2153 (estimated with error: 174) NIST Spectra mainlib_291986, replib_42853, replib_79064, replib_230917, replib_379280, replib_13070
      2736.6 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.25 mm; Column length: 10 m; Column type: Capillary; Start T: 200 C; CAS no: 53167; Active phase: CP Sil 5 CB; Data type: Kovats RI; Authors: Novakovic, J.; Tvrzicka, E.; Vsetecka, V.; Pouzar, V.; Feltl, L., Capillary gas-chromatographic retention behavior and physico-chemical properties of underivatized equine estrogens, Collect. Czech. Chem. Commun., 60, 1995, 813-819.) NIST Spectra nist ri
      2755.9 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.25 mm; Column length: 10 m; Column type: Capillary; Start T: 205 C; CAS no: 53167; Active phase: CP Sil 5 CB; Data type: Kovats RI; Authors: Novakovic, J.; Tvrzicka, E.; Vsetecka, V.; Pouzar, V.; Feltl, L., Capillary gas-chromatographic retention behavior and physico-chemical properties of underivatized equine estrogens, Collect. Czech. Chem. Commun., 60, 1995, 813-819.) NIST Spectra nist ri
      2756.2 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.25 mm; Column length: 10 m; Column type: Capillary; Start T: 210 C; CAS no: 53167; Active phase: CP Sil 5 CB; Data type: Kovats RI; Authors: Novakovic, J.; Tvrzicka, E.; Vsetecka, V.; Pouzar, V.; Feltl, L., Capillary gas-chromatographic retention behavior and physico-chemical properties of underivatized equine estrogens, Collect. Czech. Chem. Commun., 60, 1995, 813-819.) NIST Spectra nist ri
    • Retention Index (Linear):

      2693.8 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: Multi-step temperature program; T(initial)=60C; T(final)=270C; CAS no: 53167; Active phase: VF-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Tret'yakov, K.V., Retention Data. NIST Mass Spectrometry Data Center., 2007.) NIST Spectra nist ri

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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