ChemSpider 2D Image | Diethylstilbestrol monoglucuronide | C24H28O8

Diethylstilbestrol monoglucuronide

  • Molecular FormulaC24H28O8
  • Average mass444.474 Da
  • Monoisotopic mass444.178406 Da
  • ChemSpider ID8586630

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 5 of 5 defined stereocentres

More details:

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

219-310-4 [EINECS]
2408-40-4 [RN]
4-[(3E)-4-(4-Hydroxyphenyl)-3-hexen-3-yl]phenyl β-D-glucopyranosiduronic acid [ACD/IUPAC Name]
4-[(3E)-4-(4-Hydroxyphenyl)-3-hexen-3-yl]phenyl-β-D-glucopyranosiduronsäure [German] [ACD/IUPAC Name]
Acide β-D-glucopyranosiduronique de 4-[(3E)-4-(4-hydroxyphényl)-3-hexén-3-yl]phényle [French] [ACD/IUPAC Name]
Diethyl Stilbestrol b-D-Glucuronide
Diethylstilbestrol monoglucuronide
β-D-Glucopyranosiduronic acid, 4-[(1E)-1-ethyl-2-(4-hydroxyphenyl)-1-buten-1-yl]phenyl [ACD/Index Name]
[2408-40-4] [RN]
4-[(3E)-4-(4-Hydroxyphenyl)-3-hexen-3-yl]phenyl(5?)-?-D-lyxo-hexopyranosiduronic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

HCS07E193J [DBID]
UNII:HCS07E193J [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: 683.5±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.2 mmHg at 25°C
    Enthalpy of Vaporization: 105.3±3.0 kJ/mol
    Flash Point: 233.5±25.0 °C
    Index of Refraction: 1.640
    Molar Refractivity: 116.9±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 5
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 3.41
    ACD/LogD (pH 5.5): -0.41
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -1.28
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 137 Å2
    Polarizability: 46.4±0.5 10-24cm3
    Surface Tension: 66.3±3.0 dyne/cm
    Molar Volume: 324.6±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) =  3.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  650.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  282.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.29E-019  (Modified Grain method)
    Subcooled liquid VP: 1.64E-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):  8.77
       log Kow used: 3.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  21441 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.29E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.527E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.79  (KowWin est)
  Log Kaw used:  -21.278  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  25.068
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9852
   Biowin2 (Non-Linear Model)     :   0.6037
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0510  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0874  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5429
   Biowin6 (MITI Non-Linear Model):   0.0376
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7493
 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):  2.19E-014 Pa (1.64E-016 mm Hg)
  Log Koa (Koawin est  ): 25.068
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.37E+008 
       Octanol/air (Koa) model:  2.87E+012 
   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 = 215.3007 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.596 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =  1064.699951 E-17 cm3/molecule-sec
      Half-Life =     0.001 Days (at 7E11 mol/cm3)
      Half-Life =      1.550 Min
   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    :  109.7
      Log Koc:  2.040 

 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: 3.79 (estimated)

 Volatilization from Water:
    Henry LC:  1.29E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.569E+019  hours   (3.987E+018 days)
    Half-Life from Model Lake : 1.044E+021  hours   (4.349E+019 days)

 Removal In Wastewater Treatment:
    Total removal:              21.47  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    21.22  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       2.46e-006       0.0253       1000       
   Water     15.9            360          1000       
   Soil      82.8            720          1000       
   Sediment  1.29            3.24e+003    0          
     Persistence Time: 790 hr

    Click to predict properties on the Chemicalize site


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