ChemSpider 2D Image | 1-O-{(2R)-2-[2-(4-Chlorophenyl)-1,3-benzoxazol-5-yl]propanoyl}-beta-D-glucopyranuronic acid | C22H20ClNO9

1-O-{(2R)-2-[2-(4-Chlorophenyl)-1,3-benzoxazol-5-yl]propanoyl}-β-D-glucopyranuronic acid

  • Molecular FormulaC22H20ClNO9
  • Average mass477.849 Da
  • Monoisotopic mass477.082672 Da
  • ChemSpider ID163992

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

1-O-{(2R)-2-[2-(4-Chlorophenyl)-1,3-benzoxazol-5-yl]propanoyl}-β-D-glucopyranuronic acid [ACD/IUPAC Name]
1-O-{(2R)-2-[2-(4-Chlorphenyl)-1,3-benzoxazol-5-yl]propanoyl}-β-D-glucopyranuronsäure [German] [ACD/IUPAC Name]
Acide 1-O-{(2R)-2-[2-(4-chlorophényl)-1,3-benzoxazol-5-yl]propanoyl}-β-D-glucopyranuronique [French] [ACD/IUPAC Name]
β-D-Glucopyranuronic acid, 1-O-[(2R)-2-[2-(4-chlorophenyl)-5-benzoxazolyl]-1-oxopropyl]- [ACD/Index Name]
112924-40-0 [RN]
B-D-GLUCOPYRANURONIC ACID, 1-[(AR)-2-(4-CHLOROPHENYL)-A-METHYL-5-BENZOXAZOLEACETATE]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 671.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 103.6±3.0 kJ/mol
Flash Point: 359.7±31.5 °C
Index of Refraction: 1.692
Molar Refractivity: 113.5±0.4 cm3
#H bond acceptors: 10
#H bond donors: 4
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 4.18
ACD/LogD (pH 5.5): -0.51
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: 160 Å2
Polarizability: 45.0±0.5 10-24cm3
Surface Tension: 87.8±5.0 dyne/cm
Molar Volume: 296.1±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) =  1.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  679.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  296.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.51E-020  (Modified Grain method)
    Subcooled liquid VP: 1.6E-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):  83.5
       log Kow used: 1.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.218e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.33E-025  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.137E-022 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.72  (KowWin est)
  Log Kaw used:  -22.662  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.382
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7680
   Biowin2 (Non-Linear Model)     :   0.3615
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8378  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9176  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4169
   Biowin6 (MITI Non-Linear Model):   0.0107
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3018
 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):  2.13E-015 Pa (1.6E-017 mm Hg)
  Log Koa (Koawin est  ): 24.382
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.41E+009 
       Octanol/air (Koa) model:  5.92E+011 
   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 =  81.3719 E-12 cm3/molecule-sec
      Half-Life =     0.131 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.577 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    :  38.2
      Log Koc:  1.582 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.771E-001  L/mol-sec
  Kb Half-Life at pH 8:      28.946  days   
  Kb Half-Life at pH 7:     289.456  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 1.72 (estimated)

 Volatilization from Water:
    Henry LC:  5.33E-025 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.401E+021  hours   (1.001E+020 days)
    Half-Life from Model Lake :  2.62E+022  hours   (1.091E+021 days)

 Removal In Wastewater Treatment:
    Total removal:               2.06  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.96  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       1.32e-006       3.15         1000       
   Water     26.2            360          1000       
   Soil      73.7            720          1000       
   Sediment  0.0716          3.24e+003    0          
     Persistence Time: 677 hr

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