ChemSpider 2D Image | 2-(4-Methoxybenzyl)phenyl 6-O-(ethoxycarbonyl)hexopyranoside | C23H28O9

2-(4-Methoxybenzyl)phenyl 6-O-(ethoxycarbonyl)hexopyranoside

  • Molecular FormulaC23H28O9
  • Average mass448.463 Da
  • Monoisotopic mass448.173340 Da
  • ChemSpider ID21234810

More details:






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

2-(4-Methoxybenzyl)phenyl 6-O-(ethoxycarbonyl)hexopyranoside [ACD/IUPAC Name]
2-(4-Methoxybenzyl)phenyl-6-O-(ethoxycarbonyl)hexopyranosid [German] [ACD/IUPAC Name]
6-O-(Éthoxycarbonyl)hexopyranoside de 2-(4-méthoxybenzyl)phényle [French] [ACD/IUPAC Name]
Hexopyranoside, 2-[(4-methoxyphenyl)methyl]phenyl 6-O-(ethoxycarbonyl)- [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 611.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 95.5±3.0 kJ/mol
Flash Point: 206.8±25.0 °C
Index of Refraction: 1.581
Molar Refractivity: 113.8±0.3 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 3.62
ACD/LogD (pH 5.5): 2.29
ACD/BCF (pH 5.5): 32.57
ACD/KOC (pH 5.5): 421.21
ACD/LogD (pH 7.4): 2.29
ACD/BCF (pH 7.4): 32.57
ACD/KOC (pH 7.4): 421.21
Polar Surface Area: 124 Å2
Polarizability: 45.1±0.5 10-24cm3
Surface Tension: 50.7±3.0 dyne/cm
Molar Volume: 341.8±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) =  2.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  595.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  257.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.73E-017  (Modified Grain method)
    Subcooled liquid VP: 1.27E-014 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):  6.849
       log Kow used: 2.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  179.77 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.85E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.214E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.75  (KowWin est)
  Log Kaw used:  -16.121  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.871
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9814
   Biowin2 (Non-Linear Model)     :   0.8373
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4883  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6650  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4252
   Biowin6 (MITI Non-Linear Model):   0.0222
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5380
 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):  1.69E-012 Pa (1.27E-014 mm Hg)
  Log Koa (Koawin est  ): 18.871
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.77E+006 
       Octanol/air (Koa) model:  1.82E+006 
   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 = 115.5358 E-12 cm3/molecule-sec
      Half-Life =     0.093 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.111 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    :  108.3
      Log Koc:  2.035 

 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 = 1.416 (BCF = 26.08)
       log Kow used: 2.75 (estimated)

 Volatilization from Water:
    Henry LC:  1.85E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.702E+014  hours   (2.793E+013 days)
    Half-Life from Model Lake : 7.311E+015  hours   (3.046E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               4.05  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.94  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       0.00175         2.22         1000       
   Water     14.2            900          1000       
   Soil      85.6            1.8e+003     1000       
   Sediment  0.189           8.1e+003     0          
     Persistence Time: 1.7e+003 hr




                    

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