ChemSpider 2D Image | Estriol 17-glucuronide | C24H32O9

Estriol 17-glucuronide

  • Molecular FormulaC24H32O9
  • Average mass464.505 Da
  • Monoisotopic mass464.204620 Da
  • ChemSpider ID4445190

  • defined stereocentres - 11 of 11 defined stereocentres

More details:

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

(16α,17β)-3,16-Dihydroxyestra-1(10),2,4-trien-17-yl β-D-glucopyranosiduronic acid [ACD/IUPAC Name]
(16α,17β)-3,16-Dihydroxyestra-1(10),2,4-trien-17-yl-β-D-glucopyranosiduronsäure [German] [ACD/IUPAC Name]
16α,17β-Estriol 17-(β-D-glucuronide)
7219-89-8 [RN]
Acide β-D-glucopyranosiduronique de (16α,17β)-3,16-dihydroxyestra-1(10),2,4-trién-17-yle [French] [ACD/IUPAC Name]
Estriol 17-glucuronide
β-D-Glucopyranosiduronic acid, (16α,17β)-3,16-dihydroxyestra-1(10),2,4-trien-17-yl [ACD/Index Name]
1,3,5[10]-ESTRATRIENE-3,16α,17β-TRIHYDROXY 17-GLUCURONIDE
1,3,5[10]-ESTRATRIENE-3,16α,17β-TRIHYDROXY17-GLUCURONIDE
Estra-1,3,5(10)-triene-3,16α,17β-triol 17-D-glucuronide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MLS000069769 [DBID]
SMR000058699 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 738.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 113.0±3.0 kJ/mol
Flash Point: 253.5±26.4 °C
Index of Refraction: 1.668
Molar Refractivity: 114.5±0.4 cm3
#H bond acceptors: 9
#H bond donors: 6
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 0.54
ACD/LogD (pH 5.5): -2.31
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.20
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 157 Å2
Polarizability: 45.4±0.5 10-24cm3
Surface Tension: 82.8±5.0 dyne/cm
Molar Volume: 307.4±5.0 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) =  1.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  670.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  292.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.65E-020  (Modified Grain method)
    Subcooled liquid VP: 3.4E-017 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):  447.2
       log Kow used: 1.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.35E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.989E-023 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.65  (KowWin est)
  Log Kaw used:  -21.467  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.117
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5805
   Biowin2 (Non-Linear Model)     :   0.0067
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8544  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8106  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4412
   Biowin6 (MITI Non-Linear Model):   0.0085
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0919
 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):  4.53E-015 Pa (3.4E-017 mm Hg)
  Log Koa (Koawin est  ): 23.117
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.62E+008 
       Octanol/air (Koa) model:  3.21E+010 
   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 = 184.6913 E-12 cm3/molecule-sec
      Half-Life =     0.058 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.695 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  40.42
      Log Koc:  1.607 

 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: 1.65 (estimated)

 Volatilization from Water:
    Henry LC:  8.35E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.511E+020  hours   (6.297E+018 days)
    Half-Life from Model Lake : 1.649E+021  hours   (6.869E+019 days)

 Removal In Wastewater Treatment:
    Total removal:               2.03  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.93  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       9.58e-006       1.39         1000       
   Water     27.1            360          1000       
   Soil      72.8            720          1000       
   Sediment  0.0705          3.24e+003    0          
     Persistence Time: 669 hr

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