ChemSpider 2D Image | Methyl 2-oxo-2H-chromen-7-yl hexopyranosiduronate | C16H16O9

Methyl 2-oxo-2H-chromen-7-yl hexopyranosiduronate

  • Molecular FormulaC16H16O9
  • Average mass352.293 Da
  • Monoisotopic mass352.079437 Da
  • ChemSpider ID10443304

More details:

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

2H-1-Benzopyran-2-one, 7-[(6-methylhexopyranuronosyl)oxy]- [ACD/Index Name]
Methyl 2-oxo-2H-chromen-7-yl hexopyranosiduronate [ACD/IUPAC Name]
Methyl-2-oxo-2H-chromen-7-ylhexopyranosiduronat [German] [ACD/IUPAC Name]
7-HYDROXY COUMARIN β-D-GLUCURONIDE METHYL ESTER

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

Density: 1.6±0.1 g/cm3
Boiling Point: 600.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 94.0±3.0 kJ/mol
Flash Point: 223.2±25.0 °C
Index of Refraction: 1.638
Molar Refractivity: 80.2±0.3 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: -1.08
ACD/LogD (pH 5.5): -0.72
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 9.66
ACD/LogD (pH 7.4): -0.72
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 9.66
Polar Surface Area: 132 Å2
Polarizability: 31.8±0.5 10-24cm3
Surface Tension: 77.3±3.0 dyne/cm
Molar Volume: 223.2±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) =  -0.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  538.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  230.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.18E-015  (Modified Grain method)
    Subcooled liquid VP: 1.01E-012 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):  3.76e+004
       log Kow used: -0.93 (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:
       Acrylates
       Esters
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.43E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.619E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.93  (KowWin est)
  Log Kaw used:  -14.233  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.303
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7097
   Biowin2 (Non-Linear Model)     :   0.9346
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1636  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1662  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9315
   Biowin6 (MITI Non-Linear Model):   0.3918
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8136
 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):  1.35E-010 Pa (1.01E-012 mm Hg)
  Log Koa (Koawin est  ): 13.303
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.23E+004 
       Octanol/air (Koa) model:  4.93 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 279.0441 E-12 cm3/molecule-sec
      Half-Life =     0.038 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.598 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     4.860000 E-17 cm3/molecule-sec
      Half-Life =     0.236 Days (at 7E11 mol/cm3)
      Half-Life =      5.659 Hrs
   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]:
    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: -0.93 (estimated)

 Volatilization from Water:
    Henry LC:  1.43E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.685E+012  hours   (3.202E+011 days)
    Half-Life from Model Lake : 8.383E+013  hours   (3.493E+012 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       0.00434         0.791        1000       
   Water     39.3            360          1000       
   Soil      60.6            720          1000       
   Sediment  0.0719          3.24e+003    0          
     Persistence Time: 565 hr

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