ChemSpider 2D Image | Methyl 2,3,6-tri-O-methyl-4-O-(6-methyl-2,3,4-tri-O-methylhexopyranuronosyl)hexopyranoside | C20H36O12

Methyl 2,3,6-tri-O-methyl-4-O-(6-methyl-2,3,4-tri-O-methylhexopyranuronosyl)hexopyranoside

  • Molecular FormulaC20H36O12
  • Average mass468.493 Da
  • Monoisotopic mass468.220673 Da
  • ChemSpider ID4926984

More details:

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

2,3,6-Tri-O-méthyl-4-O-(6-méthyl-2,3,4-tri-O-méthylhexopyranuronosyl)hexopyranoside de méthyle [French] [ACD/IUPAC Name]
Hexopyranoside, methyl 2,3,6-tri-O-methyl-4-O-(6-methyl-2,3,4-tri-O-methylhexopyranuronosyl)- [ACD/Index Name]
Methyl 2,3,6-tri-O-methyl-4-O-(6-methyl-2,3,4-tri-O-methylhexopyranuronosyl)hexopyranoside [ACD/IUPAC Name]
Methyl-2,3,6-tri-O-methyl-4-O-(6-methyl-2,3,4-tri-O-methylhexopyranuronosyl)hexopyranosid [German] [ACD/IUPAC Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 513.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.5±3.0 kJ/mol
Flash Point: 218.6±30.2 °C
Index of Refraction: 1.475
Molar Refractivity: 109.6±0.4 cm3
#H bond acceptors: 12
#H bond donors: 0
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: 2.24
ACD/LogD (pH 5.5): 1.00
ACD/BCF (pH 5.5): 3.37
ACD/KOC (pH 5.5): 82.95
ACD/LogD (pH 7.4): 1.00
ACD/BCF (pH 7.4): 3.37
ACD/KOC (pH 7.4): 82.95
Polar Surface Area: 119 Å2
Polarizability: 43.5±0.5 10-24cm3
Surface Tension: 40.2±5.0 dyne/cm
Molar Volume: 389.5±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) =  -0.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  469.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  187.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.1E-009  (Modified Grain method)
    Subcooled liquid VP: 1.57E-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):  5451
       log Kow used: -0.80 (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:
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.35E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.506E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.80  (KowWin est)
  Log Kaw used:  -20.660  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.860
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -2.7749
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2174  (months      )
   Biowin4 (Primary Survey Model) :   3.3034  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1461
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7807
 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):  2.09E-005 Pa (1.57E-007 mm Hg)
  Log Koa (Koawin est  ): 19.860
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.143 
       Octanol/air (Koa) model:  1.78E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.838 
       Mackay model           :  0.92 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 160.3375 E-12 cm3/molecule-sec
      Half-Life =     0.067 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.801 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.879 (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]:
  Total Kb for pH > 8 at 25 deg C :  1.624E-001  L/mol-sec
  Kb Half-Life at pH 8:      49.395  days   
  Kb Half-Life at pH 7:       1.352  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -0.80 (estimated)

 Volatilization from Water:
    Henry LC:  5.35E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.369E+019  hours   (9.87E+017 days)
    Half-Life from Model Lake : 2.584E+020  hours   (1.077E+019 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       5.06e-015       1.6          1000       
   Water     49.4            1.44e+003    1000       
   Soil      50.5            2.88e+003    1000       
   Sediment  0.0961          1.3e+004     0          
     Persistence Time: 1.17e+003 hr

Click to predict properties on the Chemicalize site


Advertisement