ChemSpider 2D Image | Benzoyl glucuronide | C13H14O8

Benzoyl glucuronide

  • Molecular FormulaC13H14O8
  • Average mass298.246 Da
  • Monoisotopic mass298.068878 Da
  • ChemSpider ID103031
  • defined stereocentres - 5 of 5 defined stereocentres


More details:






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

19237-53-7 [RN]
1-O-Benzoyl-β-D-glucopyranuronic acid [ACD/IUPAC Name]
1-O-Benzoyl-β-D-glucopyranuronsäure [German] [ACD/IUPAC Name]
Acide 1-O-benzoyl-β-D-glucopyranuronique [French] [ACD/IUPAC Name]
Benzoyl glucuronide
β-D-Glucopyranuronic acid, 1-benzoate [ACD/Index Name]
(2S,3S,4S,5R,6S)-6-(benzoyloxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
19132-90-2 [RN]
26082-90-6 [RN]
29964-74-7 [RN]
More...

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

OC94T61O9A [DBID]
UNII:OC94T61O9A [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 563.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 89.1±3.0 kJ/mol
Flash Point: 216.9±23.6 °C
Index of Refraction: 1.640
Molar Refractivity: 66.9±0.4 cm3
#H bond acceptors: 8
#H bond donors: 4
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.97
ACD/LogD (pH 5.5): -2.27
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.09
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 134 Å2
Polarizability: 26.5±0.5 10-24cm3
Surface Tension: 84.8±5.0 dyne/cm
Molar Volume: 185.7±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) =  -1.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  490.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  208.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.62E-013  (Modified Grain method)
    Subcooled liquid VP: 4.03E-011 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):  2.626e+005
       log Kow used: -1.08 (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:
       Esters-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.36E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.904E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.08  (KowWin est)
  Log Kaw used:  -17.255  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.175
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1093
   Biowin2 (Non-Linear Model)     :   0.9946
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.5381  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.4155  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9379
   Biowin6 (MITI Non-Linear Model):   0.5878
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.2740
 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):  5.37E-009 Pa (4.03E-011 mm Hg)
  Log Koa (Koawin est  ): 16.175
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  558 
       Octanol/air (Koa) model:  3.67E+003 
   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 =  67.7414 E-12 cm3/molecule-sec
      Half-Life =     0.158 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.895 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]:
  Total Kb for pH > 8 at 25 deg C :  3.372E-001  L/mol-sec
  Kb Half-Life at pH 8:      23.789  days   
  Kb Half-Life at pH 7:     237.893  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -1.08 (estimated)

 Volatilization from Water:
    Henry LC:  1.36E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.435E+015  hours   (3.098E+014 days)
    Half-Life from Model Lake : 8.111E+016  hours   (3.379E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       1.44e-007       3.79         1000       
   Water     34.4            208          1000       
   Soil      65.5            416          1000       
   Sediment  0.0596          1.87e+003    0          
     Persistence Time: 387 hr




                    

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