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ChemSpider 2D Image | Estriol | C18H24O3

Estriol

  • Molecular FormulaC18H24O3
  • Average mass288.381 Da
  • Monoisotopic mass288.172546 Da
  • ChemSpider ID5553
  • defined stereocentres - 6 of 6 defined stereocentres


More details:



Featured data source



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

Estriol [Trade name] [Wiki]
(16a,17b)-Estra-1,3,5(10)-triene-3,16,17-triol
(16α,17β)-Estra-1,3,5(10)-trien-3,16,17-triol [German] [ACD/IUPAC Name]
(16α,17β)-Estra-1,3,5(10)-triene-3,16,17-triol [ACD/IUPAC Name]
(16α,17β)-Estra-1,3,5(10)-triene-3,16,17-triol
(16α,17β)-Estra-1,3,5(10)-triène-3,16,17-triol [French] [ACD/IUPAC Name]
(16α,17β)-Oestra-1,3,5(10)-triene-3,16,17-triol
1,3,5(10)-Estratriene-3,16α,17β-triol
1,3,5-Estratriene-3b,16a,17b-triol
16a,17b-Estriol
More...

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

FB33469R8E [DBID]
46565_RIEDEL [DBID]
A 13610 [DBID]
BRN 2508172 [DBID]
C05141 [DBID]
CCRIS 284 [DBID]
CHEBI:27974 [DBID]
D00185 [DBID]
E1149_SIGMA [DBID]
E1253_SIGMA [DBID]
More...

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

Density: 1.3±0.1 g/cm3
Boiling Point: 469.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 77.0±3.0 kJ/mol
Flash Point: 220.8±23.3 °C
Index of Refraction: 1.624
Molar Refractivity: 81.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.94
ACD/LogD (pH 5.5): 2.71
ACD/BCF (pH 5.5): 67.41
ACD/KOC (pH 5.5): 708.93
ACD/LogD (pH 7.4): 2.71
ACD/BCF (pH 7.4): 67.32
ACD/KOC (pH 7.4): 707.97
Polar Surface Area: 61 Å2
Polarizability: 32.1±0.5 10-24cm3
Surface Tension: 53.9±3.0 dyne/cm
Molar Volume: 229.6±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) =  2.81
    Log Kow (Exper. database match) =  2.45
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  431.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  180.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.37E-012  (Modified Grain method)
    MP  (exp database):  290 deg C
    Subcooled liquid VP: 8.23E-009 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):  440.8
       log Kow used: 2.45 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  557.98 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.33E-012  atm-m3/mole
   Group Method:   2.68E-017  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.066E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.45  (exp database)
  Log Kaw used:  -10.265  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.715
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9689
   Biowin2 (Non-Linear Model)     :   0.8159
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5764  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4398  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3966
   Biowin6 (MITI Non-Linear Model):   0.1237
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0432
 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):  1.1E-006 Pa (8.23E-009 mm Hg)
  Log Koa (Koawin est  ): 12.715
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.73 
       Octanol/air (Koa) model:  1.27 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.99 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  0.99 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 128.5393 E-12 cm3/molecule-sec
      Half-Life =     0.083 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.999 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  801.8
      Log Koc:  2.904 

 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 = 1.187 (BCF = 15.36)
       log Kow used: 2.45 (expkow database)

 Volatilization from Water:
    Henry LC:  1.33E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.476E+008  hours   (3.115E+007 days)
    Half-Life from Model Lake : 8.155E+009  hours   (3.398E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.96  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.86  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       0.0228          2            1000       
   Water     18.1            900          1000       
   Soil      81.7            1.8e+003     1000       
   Sediment  0.136           8.1e+003     0          
     Persistence Time: 1.39e+003 hr




                    

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