ChemSpider 2D Image | Methyl 2-O-benzyl-4,6-O-(4-methoxybenzylidene)hexopyranoside | C22H26O7

Methyl 2-O-benzyl-4,6-O-(4-methoxybenzylidene)hexopyranoside

  • Molecular FormulaC22H26O7
  • Average mass402.438 Da
  • Monoisotopic mass402.167847 Da
  • ChemSpider ID3113131

More details:

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

2-O-Benzyl-4,6-O-(4-méthoxybenzylidène)hexopyranoside de méthyle [French] [ACD/IUPAC Name]
Hexopyranoside, methyl 4,6-O-[(4-methoxyphenyl)methylene]-2-O-(phenylmethyl)- [ACD/Index Name]
Methyl 2-O-benzyl-4,6-O-(4-methoxybenzylidene)hexopyranoside [ACD/IUPAC Name]
Methyl-2-O-benzyl-4,6-O-(4-methoxybenzyliden)hexopyranosid [German] [ACD/IUPAC Name]
2-methoxy-6-(4-methoxyphenyl)-3-(phenylmethoxy)-2H-3,4,5,6,7,8,4a,8a-octahydro-5,7-dioxachromen-4-ol

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

A0070/0002950 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 570.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 90.0±3.0 kJ/mol
Flash Point: 298.6±30.1 °C
Index of Refraction: 1.589
Molar Refractivity: 105.5±0.4 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.39
ACD/LogD (pH 5.5): 4.15
ACD/BCF (pH 5.5): 845.35
ACD/KOC (pH 5.5): 4332.85
ACD/LogD (pH 7.4): 4.15
ACD/BCF (pH 7.4): 845.35
ACD/KOC (pH 7.4): 4332.83
Polar Surface Area: 76 Å2
Polarizability: 41.8±0.5 10-24cm3
Surface Tension: 52.9±5.0 dyne/cm
Molar Volume: 313.0±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) =  2.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  501.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  211.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.74E-012  (Modified Grain method)
    Subcooled liquid VP: 1.68E-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):  46.47
       log Kow used: 2.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3909.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.55E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.983E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.71  (KowWin est)
  Log Kaw used:  -17.572  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.282
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.7621
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3903  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4299  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0301
   Biowin6 (MITI Non-Linear Model):   0.0016
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8362
 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):  2.24E-008 Pa (1.68E-010 mm Hg)
  Log Koa (Koawin est  ): 20.282
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  134 
       Octanol/air (Koa) model:  4.7E+007 
   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 = 125.0443 E-12 cm3/molecule-sec
      Half-Life =     0.086 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.026 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    :  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 = 1.386 (BCF = 24.33)
       log Kow used: 2.71 (estimated)

 Volatilization from Water:
    Henry LC:  6.55E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.793E+016  hours   (7.472E+014 days)
    Half-Life from Model Lake : 1.956E+017  hours   (8.151E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               3.86  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.75  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       3.84e-009       2.05         1000       
   Water     14.3            900          1000       
   Soil      85.5            1.8e+003     1000       
   Sediment  0.176           8.1e+003     0          
     Persistence Time: 1.72e+003 hr

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