ChemSpider 2D Image | Estrone glucuronide | C24H30O8

Estrone glucuronide

  • Molecular FormulaC24H30O8
  • Average mass446.490 Da
  • Monoisotopic mass446.194061 Da
  • ChemSpider ID103124
  • defined stereocentres - 9 of 9 defined stereocentres


More details:






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

17-Oxoestra-1,3,5(10)-trien-3-yl β-D-glucopyranosiduronic acid [ACD/IUPAC Name]
17-Oxoestra-1,3,5(10)-trien-3-yl-β-D-glucopyranosiduronsäure [German] [ACD/IUPAC Name]
2479-90-5 [RN]
Acide β-D-glucopyranosiduronique de 17-oxoestra-1,3,5(10)-trién-3-yle [French] [ACD/IUPAC Name]
Estra-1,3,5(10)-trien-17-one, 3-(β-D-glucopyranuronosyloxy)- [ACD/Index Name]
Estrone glucuronide
Estrone β-δ-glucuronide
Estrone-3-glucosiduronic acid
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]oxy]-2-tetrahydropyrancarboxylic acid
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]oxy]oxane-2-carboxylic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

933Q277TO2 [DBID]
C11133 [DBID]
CHEBI:28919 [DBID]
UNII:933Q277TO2 [DBID]
UNII-933Q277TO2 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 703.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 108.1±3.0 kJ/mol
Flash Point: 242.9±26.4 °C
Index of Refraction: 1.629
Molar Refractivity: 111.8±0.3 cm3
#H bond acceptors: 8
#H bond donors: 4
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.38
ACD/LogD (pH 5.5): -1.85
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.73
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 134 Å2
Polarizability: 44.3±0.5 10-24cm3
Surface Tension: 67.8±3.0 dyne/cm
Molar Volume: 314.5±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) =  1.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  635.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  275.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.48E-019  (Modified Grain method)
    Subcooled liquid VP: 5.51E-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):  172.5
       log Kow used: 1.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8471.1 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 :   8.45E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.229E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.58  (KowWin est)
  Log Kaw used:  -19.462  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.042
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8006
   Biowin2 (Non-Linear Model)     :   0.1768
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6059  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7321  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5758
   Biowin6 (MITI Non-Linear Model):   0.0486
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2771
 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):  7.35E-014 Pa (5.51E-016 mm Hg)
  Log Koa (Koawin est  ): 21.042
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.08E+007 
       Octanol/air (Koa) model:  2.7E+008 
   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 = 141.9850 E-12 cm3/molecule-sec
      Half-Life =     0.075 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.904 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    :  10
      Log Koc:  1.000 

 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: 1.58 (estimated)

 Volatilization from Water:
    Henry LC:  8.45E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.464E+018  hours   (6.1E+016 days)
    Half-Life from Model Lake : 1.597E+019  hours   (6.655E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               2.00  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.91  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       2.97e-005       1.81         1000       
   Water     31.3            900          1000       
   Soil      68.6            1.8e+003     1000       
   Sediment  0.083           8.1e+003     0          
     Persistence Time: 1.22e+003 hr




                    

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