ChemSpider 2D Image | 4-Acetamidophenyl methyl 2,3,4-tri-O-acetylhexopyranosiduronate | C21H25NO11

4-Acetamidophenyl methyl 2,3,4-tri-O-acetylhexopyranosiduronate

  • Molecular FormulaC21H25NO11
  • Average mass467.423 Da
  • Monoisotopic mass467.142761 Da
  • ChemSpider ID2873284

More details:

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

4-Acetamidophenyl methyl 2,3,4-tri-O-acetylhexopyranosiduronate [ACD/IUPAC Name]
4-Acetamidophenyl-methyl-2,3,4-tri-O-acetylhexopyranosiduronat [German] [ACD/IUPAC Name]
Acetamide, N-[4-[(2,3,4-tri-O-acetyl-6-methylhexopyranuronosyl)oxy]phenyl]- [ACD/Index Name]
30824-21-6 [RN]
4-ACETAMIDOPHENYL-TRIACETYL-β-D-GLUCURONIC ACID METHYL ESTER
METHYL 3,4,5-TRIS(ACETYLOXY)-6-(4-ACETAMIDOPHENOXY)OXANE-2-CARBOXYLATE

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

Density: 1.3±0.1 g/cm3
Boiling Point: 590.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 88.1±3.0 kJ/mol
Flash Point: 310.9±30.1 °C
Index of Refraction: 1.538
Molar Refractivity: 108.7±0.4 cm3
#H bond acceptors: 12
#H bond donors: 1
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 2.04
ACD/LogD (pH 5.5): 1.50
ACD/BCF (pH 5.5): 8.16
ACD/KOC (pH 5.5): 156.42
ACD/LogD (pH 7.4): 1.50
ACD/BCF (pH 7.4): 8.16
ACD/KOC (pH 7.4): 156.43
Polar Surface Area: 153 Å2
Polarizability: 43.1±0.5 10-24cm3
Surface Tension: 53.4±5.0 dyne/cm
Molar Volume: 347.5±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) =  1.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  563.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  242.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.97E-012  (Modified Grain method)
    Subcooled liquid VP: 6.65E-010 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):  139.7
       log Kow used: 1.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2036.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.26E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.308E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.07  (KowWin est)
  Log Kaw used:  -20.288  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.358
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2164
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6060  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.3620  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.1169
   Biowin6 (MITI Non-Linear Model):   0.7001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2941
 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):  8.87E-008 Pa (6.65E-010 mm Hg)
  Log Koa (Koawin est  ): 21.358
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  33.8 
       Octanol/air (Koa) model:  5.6E+008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  39.0292 E-12 cm3/molecule-sec
      Half-Life =     0.274 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.289 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  571.4
      Log Koc:  2.757 

 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 = 0.127 (BCF = 1.341)
       log Kow used: 1.07 (estimated)

 Volatilization from Water:
    Henry LC:  1.26E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.005E+019  hours   (4.186E+017 days)
    Half-Life from Model Lake : 1.096E+020  hours   (4.566E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       3.47e-012       6.58         1000       
   Water     39.8            900          1000       
   Soil      60.1            1.8e+003     1000       
   Sediment  0.0854          8.1e+003     0          
     Persistence Time: 1.07e+003 hr

Click to predict properties on the Chemicalize site


Advertisement