ChemSpider 2D Image | Equilenin | C18H18O2

Equilenin

  • Molecular FormulaC18H18O2
  • Average mass266.334 Da
  • Monoisotopic mass266.130676 Da
  • ChemSpider ID392668
  • defined stereocentres - 2 of 2 defined stereocentres


More details:



Featured data source



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

1,3,5:10,6,8-Estrapentaen-3-ol-17-one
208-230-5 [EINECS]
3-Hydroxyestra-1,3,5(10),6,8-pentaen-17-on [German] [ACD/IUPAC Name]
3-Hydroxyestra-1,3,5(10),6,8-pentaen-17-one [ACD/IUPAC Name]
3-Hydroxyestra-1,3,5(10),6,8-pentaén-17-one [French] [ACD/IUPAC Name]
517-09-9 [RN]
Equilenin [Wiki]
Estra-1,3,5(10),6,8-pentaen-17-one, 3-hydroxy- [ACD/Index Name]
(+)-Equilenin
(11S,15S)-5-hydroxy-15-methyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-1(10),2(7),3,5,8-pentaen-14-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

W8FTJ17C4J [DBID]
33693_RIEDEL [DBID]
C14303 [DBID]
DXA [DBID]
LMST02010007 [DBID]
UNII:W8FTJ17C4J [DBID]
UNII-W8FTJ17C4J [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 472.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 76.4±3.0 kJ/mol
Flash Point: 200.9±21.3 °C
Index of Refraction: 1.663
Molar Refractivity: 79.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.76
ACD/LogD (pH 5.5): 3.38
ACD/BCF (pH 5.5): 217.01
ACD/KOC (pH 5.5): 1637.02
ACD/LogD (pH 7.4): 3.38
ACD/BCF (pH 7.4): 215.97
ACD/KOC (pH 7.4): 1629.17
Polar Surface Area: 37 Å2
Polarizability: 31.5±0.5 10-24cm3
Surface Tension: 54.8±3.0 dyne/cm
Molar Volume: 214.3±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) =  3.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  416.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  171.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.79E-009  (Modified Grain method)
    MP  (exp database):  258.5 deg C
    Subcooled liquid VP: 6.35E-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):  32.16
       log Kow used: 3.93 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1.52 mg/L (25 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18.178 mg/L
    Wat Sol (Exper. database match) =  1.52
       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 :   2.71E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.951E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.93  (KowWin est)
  Log Kaw used:  -8.955  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.885
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6688
   Biowin2 (Non-Linear Model)     :   0.2918
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2827  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1904  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2046
   Biowin6 (MITI Non-Linear Model):   0.1219
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9292
 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):  8.47E-005 Pa (6.35E-007 mm Hg)
  Log Koa (Koawin est  ): 12.885
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0354 
       Octanol/air (Koa) model:  1.88 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.561 
       Mackay model           :  0.739 
       Octanol/air (Koa) model:  0.993 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 215.6745 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.595 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.65 (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 = 2.325 (BCF = 211.4)
       log Kow used: 3.93 (estimated)

 Volatilization from Water:
    Henry LC:  2.71E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.526E+007  hours   (1.469E+006 days)
    Half-Life from Model Lake : 3.846E+008  hours   (1.603E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              26.97  percent
    Total biodegradation:        0.30  percent
    Total sludge adsorption:    26.68  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       0.00343         1.19         1000       
   Water     11.4            900          1000       
   Soil      86.3            1.8e+003     1000       
   Sediment  2.29            8.1e+003     0          
     Persistence Time: 1.79e+003 hr




                    

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