ChemSpider 2D Image | Methyl phenyl 2,3,4-tri-O-acetyl-beta-D-glucopyranosiduronate | C19H22O10

Methyl phenyl 2,3,4-tri-O-acetyl-β-D-glucopyranosiduronate

  • Molecular FormulaC19H22O10
  • Average mass410.372 Da
  • Monoisotopic mass410.121307 Da
  • ChemSpider ID10403575

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

Methyl phenyl 2,3,4-tri-O-acetyl-β-D-glucopyranosiduronate [ACD/IUPAC Name]
Methyl-phenyl-2,3,4-tri-O-acetyl-β-D-glucopyranosiduronat [German] [ACD/IUPAC Name]
β-D-Glucopyranosiduronic acid, phenyl, methyl ester, triacetate [ACD/Index Name]
4630-61-9 [RN]
methyl (2S,3S,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-phenoxyoxane-2-carboxylate

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

Density: 1.3±0.0 g/cm3
Boiling Point: 470.5±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.0 mmHg at 25°C
Enthalpy of Vaporization: 73.3±0.0 kJ/mol
Flash Point: 203.5±0.0 °C
Index of Refraction: 1.527
Molar Refractivity: 95.7±0.0 cm3
#H bond acceptors: 10
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 3.08
ACD/LogD (pH 5.5): 3.08
ACD/BCF (pH 5.5): 128.03
ACD/KOC (pH 5.5): 1122.09
ACD/LogD (pH 7.4): 3.08
ACD/BCF (pH 7.4): 128.03
ACD/KOC (pH 7.4): 1122.09
Polar Surface Area: 124 Å2
Polarizability: 37.9±0.0 10-24cm3
Surface Tension: 49.9±0.0 dyne/cm
Molar Volume: 311.4±0.0 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) =  1.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  443.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  140.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.77E-008  (Modified Grain method)
    Subcooled liquid VP: 7.01E-007 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):  55.1
       log Kow used: 1.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  556.45 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.10E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.675E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.97  (KowWin est)
  Log Kaw used:  -14.347  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.317
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1615
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8083  (weeks       )
   Biowin4 (Primary Survey Model) :   4.2438  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.1679
   Biowin6 (MITI Non-Linear Model):   0.8468
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0643
 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):  9.35E-005 Pa (7.01E-007 mm Hg)
  Log Koa (Koawin est  ): 16.317
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0321 
       Octanol/air (Koa) model:  5.09E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.537 
       Mackay model           :  0.72 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  49.1820 E-12 cm3/molecule-sec
      Half-Life =     0.217 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.610 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.628 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2481
      Log Koc:  3.395 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.349E-001  L/mol-sec
  Kb Half-Life at pH 8:      18.447  days   
  Kb Half-Life at pH 7:     184.466  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.815 (BCF = 6.534)
       log Kow used: 1.97 (estimated)

 Volatilization from Water:
    Henry LC:  1.1E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.078E+013  hours   (4.493E+011 days)
    Half-Life from Model Lake : 1.176E+014  hours   (4.901E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.22  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.12  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       5.01e-009       5.22         1000       
   Water     23.1            360          1000       
   Soil      76.8            720          1000       
   Sediment  0.0791          3.24e+003    0          
     Persistence Time: 706 hr

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