ChemSpider 2D Image | 1-O-[2-(4-Chlorophenoxy)-2-methylpropanoyl]-D-glucofuranuronic acid | C16H19ClO9

1-O-[2-(4-Chlorophenoxy)-2-methylpropanoyl]-D-glucofuranuronic acid

  • Molecular FormulaC16H19ClO9
  • Average mass390.770 Da
  • Monoisotopic mass390.071747 Da
  • ChemSpider ID117657
  • defined stereocentres - 4 of 5 defined stereocentres


More details:






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

1-O-[2-(4-Chlorophenoxy)-2-methylpropanoyl]-D-glucofuranuronic acid [ACD/IUPAC Name]
1-O-[2-(4-Chlorphenoxy)-2-methylpropanoyl]-D-glucofuranuronsäure [German] [ACD/IUPAC Name]
Acide 1-O-[2-(4-chlorophénoxy)-2-méthylpropanoyl]-D-glucofuranuronique [French] [ACD/IUPAC Name]
D-Glucofuranuronic acid, 1-[2-(4-chlorophenoxy)-2-methylpropanoate] [ACD/Index Name]
80106-54-3 [RN]
Clofibric furanoglucuronate
Clofibric α-furanoglucuronate
D-Glucofuranuronic acid, 1-(2-(4-chlorophenoxy)-2-methylpropanoate)

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

Density: 1.6±0.1 g/cm3
Boiling Point: 611.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 95.4±3.0 kJ/mol
Flash Point: 323.5±31.5 °C
Index of Refraction: 1.611
Molar Refractivity: 87.3±0.4 cm3
#H bond acceptors: 9
#H bond donors: 4
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.08
ACD/LogD (pH 5.5): -1.51
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.60
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 143 Å2
Polarizability: 34.6±0.5 10-24cm3
Surface Tension: 73.7±5.0 dyne/cm
Molar Volume: 251.7±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) =  0.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  539.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  231.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.73E-015  (Modified Grain method)
    Subcooled liquid VP: 9.44E-013 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):  8661
       log Kow used: 0.00 (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 :   1.65E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.402E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.00  (KowWin est)
  Log Kaw used:  -15.171  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.171
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7028
   Biowin2 (Non-Linear Model)     :   0.6493
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8348  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0354  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8612
   Biowin6 (MITI Non-Linear Model):   0.2963
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2283
 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):  1.26E-010 Pa (9.44E-013 mm Hg)
  Log Koa (Koawin est  ): 15.171
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.38E+004 
       Octanol/air (Koa) model:  364 
   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 =  53.9468 E-12 cm3/molecule-sec
      Half-Life =     0.198 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.379 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 :  5.218E-002  L/mol-sec
  Kb Half-Life at pH 8:     153.738  days   
  Kb Half-Life at pH 7:       4.209  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.00 (estimated)

 Volatilization from Water:
    Henry LC:  1.65E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.014E+013  hours   (2.923E+012 days)
    Half-Life from Model Lake : 7.652E+014  hours   (3.188E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.000555        4.76         1000       
   Water     38.5            360          1000       
   Soil      61.4            720          1000       
   Sediment  0.071           3.24e+003    0          
     Persistence Time: 582 hr




                    

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