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ChemSpider 2D Image | Methyl 4-O-(4-O-methylhexopyranuronosyl)hexopyranosiduronic acid | C14H22O13

Methyl 4-O-(4-O-methylhexopyranuronosyl)hexopyranosiduronic acid

  • Molecular FormulaC14H22O13
  • Average mass398.317 Da
  • Monoisotopic mass398.106049 Da
  • ChemSpider ID5254042

More details:






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

Acide 4-O-(4-O-méthylhexopyranuronosyl)hexopyranosiduronique de méthyle [French] [ACD/IUPAC Name]
Hexopyranosiduronic acid, methyl 4-O-(4-O-methylhexopyranuronosyl)- [ACD/Index Name]
Methyl 4-O-(4-O-methylhexopyranuronosyl)hexopyranosiduronic acid [ACD/IUPAC Name]
Methyl-4-O-(4-O-methylhexopyranuronosyl)hexopyranosiduronsäure [German] [ACD/IUPAC Name]

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

LS-2474 [DBID]
LS-2482 [DBID]

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

Density: 1.7±0.1 g/cm3
Boiling Point: 732.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.4 mmHg at 25°C
Enthalpy of Vaporization: 122.1±6.0 kJ/mol
Flash Point: 267.8±26.4 °C
Index of Refraction: 1.596
Molar Refractivity: 80.7±0.4 cm3
#H bond acceptors: 13
#H bond donors: 6
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: -1.53
ACD/LogD (pH 5.5): -6.67
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -6.72
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 202 Å2
Polarizability: 32.0±0.5 10-24cm3
Surface Tension: 87.5±5.0 dyne/cm
Molar Volume: 237.2±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) =  -2.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  614.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  266.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.42E-018  (Modified Grain method)
    Subcooled liquid VP: 2.83E-015 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):  1e+006
       log Kow used: -2.93 (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:
       Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.39E-029  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.365E-024 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.93  (KowWin est)
  Log Kaw used:  -26.657  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.727
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3986
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.6447  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.5133  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6666
   Biowin6 (MITI Non-Linear Model):   0.0112
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6898
 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):  3.77E-013 Pa (2.83E-015 mm Hg)
  Log Koa (Koawin est  ): 23.727
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.95E+006 
       Octanol/air (Koa) model:  1.31E+011 
   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 = 119.4576 E-12 cm3/molecule-sec
      Half-Life =     0.090 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.074 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 = 0.500 (BCF = 3.162)
       log Kow used: -2.93 (estimated)

 Volatilization from Water:
    Henry LC:  5.39E-029 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.168E+025  hours   (9.033E+023 days)
    Half-Life from Model Lake : 2.365E+026  hours   (9.854E+024 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       1.1e-012        2.15         1000       
   Water     34.5            208          1000       
   Soil      65.5            416          1000       
   Sediment  0.0596          1.87e+003    0          
     Persistence Time: 387 hr




                    

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