ChemSpider 2D Image | 2-HYDROXYESTRADIOL | C18H24O3

2-HYDROXYESTRADIOL

  • Molecular FormulaC18H24O3
  • Average mass288.381 Da
  • Monoisotopic mass288.172546 Da
  • ChemSpider ID216475
  • defined stereocentres - 5 of 5 defined stereocentres


More details:






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

(17b)-Estra-1(10),2,4-triene-2,3,17-triol
(17β)-Estra-1(10),2,4-triene-2,3,17-triol
(17β)-Estra-1,3,5(10)-trien-2,3,17-triol [German] [ACD/IUPAC Name]
(17β)-Estra-1,3,5(10)-triene-2,3,17-triol [ACD/IUPAC Name]
(17β)-Estra-1,3,5(10)-triène-2,3,17-triol [French] [ACD/IUPAC Name]
2,3,17b-Trihydroxyestra-1,3,5(10)-triene
2-hydroxy-17β-estradiol
2-hydroxy-estradiol
2-HYDROXYESTRADIOL
362-05-0 [RN]
More...

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

AYU2L67YUU [DBID]
C05301 [DBID]
CHEBI:28744 [DBID]
MLS000069506 [DBID]
NSC 61711 [DBID]
NSC61711 [DBID]
SMR000058615 [DBID]
UNII:AYU2L67YUU [DBID]
UNII-AYU2L67YUU [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 481.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.6±3.0 kJ/mol
Flash Point: 227.6±23.3 °C
Index of Refraction: 1.622
Molar Refractivity: 81.4±0.3 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.53
ACD/LogD (pH 5.5): 3.08
ACD/BCF (pH 5.5): 129.72
ACD/KOC (pH 5.5): 1132.62
ACD/LogD (pH 7.4): 3.08
ACD/BCF (pH 7.4): 129.25
ACD/KOC (pH 7.4): 1128.58
Polar Surface Area: 61 Å2
Polarizability: 32.3±0.5 10-24cm3
Surface Tension: 55.4±3.0 dyne/cm
Molar Volume: 231.1±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) =  3.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  430.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  180.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.74E-010  (Modified Grain method)
    Subcooled liquid VP: 2.36E-008 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):  194.7
       log Kow used: 3.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  306.36 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.79E-015  atm-m3/mole
   Group Method:   1.73E-016  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.119E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.46  (KowWin est)
  Log Kaw used:  -12.810  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.270
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9260
   Biowin2 (Non-Linear Model)     :   0.7824
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4728  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3500  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2988
   Biowin6 (MITI Non-Linear Model):   0.0973
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1592
 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):  3.15E-006 Pa (2.36E-008 mm Hg)
  Log Koa (Koawin est  ): 16.270
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.953 
       Octanol/air (Koa) model:  4.57E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.972 
       Mackay model           :  0.987 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  91.8196 E-12 cm3/molecule-sec
      Half-Life =     0.116 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.398 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.979 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.651E+004
      Log Koc:  4.423 

 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 = 1.966 (BCF = 92.53)
       log Kow used: 3.46 (estimated)

 Volatilization from Water:
    Henry LC:  1.73E-016 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 5.747E+012  hours   (2.395E+011 days)
    Half-Life from Model Lake :  6.27E+013  hours   (2.612E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              12.15  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    11.98  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       6.03e-008       2.8          1000       
   Water     11.7            900          1000       
   Soil      87.6            1.8e+003     1000       
   Sediment  0.769           8.1e+003     0          
     Persistence Time: 1.84e+003 hr




                    

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