ChemSpider 2D Image | Estradiol glucuronide | C24H32O8

Estradiol glucuronide

  • Molecular FormulaC24H32O8
  • Average mass448.506 Da
  • Monoisotopic mass448.209717 Da
  • ChemSpider ID389587

  • defined stereocentres - 10 of 10 defined stereocentres

More details:

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

(17β)-17-Hydroxyestra-1,3,5(10)-trien-3-yl β-D-glucopyranosiduronic acid [ACD/IUPAC Name]
(17β)-17-Hydroxyestra-1,3,5(10)-trien-3-yl-β-D-glucopyranosiduronsäure [German] [ACD/IUPAC Name]
15270-30-1 [RN]
17β-Estradiol 3-(β-D-glucuronide)
17β-Estradiol 3-(β-δ-glucuronide)
17β-estradiol 3-glucosiduronic acid
Acide β-D-glucopyranosiduronique de (17β)-17-hydroxyestra-1,3,5(10)-trién-3-yle [French] [ACD/IUPAC Name]
Estradiol 3-glucuronide
Estradiol glucuronide
Estradiol-17-β-3-glucuronide
More...

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

C05503 [DBID]
CHEBI:36489 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point: 702.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 108.0±3.0 kJ/mol
Flash Point: 241.6±26.4 °C
Index of Refraction: 1.638
Molar Refractivity: 113.2±0.3 cm3
#H bond acceptors: 8
#H bond donors: 5
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 1.82
ACD/LogD (pH 5.5): -1.61
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.48
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 137 Å2
Polarizability: 44.9±0.5 10-24cm3
Surface Tension: 70.4±3.0 dyne/cm
Molar Volume: 315.0±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) =  2.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  638.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  277.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.79E-019  (Modified Grain method)
    Subcooled liquid VP: 4.14E-016 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):  61.29
       log Kow used: 2.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8829.8 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.09E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.538E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.10  (KowWin est)
  Log Kaw used:  -17.481  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.581
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9516
   Biowin2 (Non-Linear Model)     :   0.5010
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7839  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8809  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6256
   Biowin6 (MITI Non-Linear Model):   0.0478
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2870
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  5.52E-014 Pa (4.14E-016 mm Hg)
  Log Koa (Koawin est  ): 19.581
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.43E+007 
       Octanol/air (Koa) model:  9.35E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 138.6434 E-12 cm3/molecule-sec
      Half-Life =     0.077 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.926 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  102.2
      Log Koc:  2.009 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 2.10 (estimated)

 Volatilization from Water:
    Henry LC:  8.09E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.533E+016  hours   (6.386E+014 days)
    Half-Life from Model Lake : 1.672E+017  hours   (6.967E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               2.35  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.25  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       0.00626         1.85         1000       
   Water     22              360          1000       
   Soil      77.9            720          1000       
   Sediment  0.0871          3.24e+003    0          
     Persistence Time: 705 hr

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