ChemSpider 2D Image | Methyl 3-O-(2,4-dimethoxybenzyl)-2-O-methyl-beta-D-xylofuranoside | C16H24O7

Methyl 3-O-(2,4-dimethoxybenzyl)-2-O-methyl-β-D-xylofuranoside

  • Molecular FormulaC16H24O7
  • Average mass328.358 Da
  • Monoisotopic mass328.152191 Da
  • ChemSpider ID9998287

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

3-O-(2,4-Diméthoxybenzyl)-2-O-méthyl-β-D-xylofuranoside de méthyle [French] [ACD/IUPAC Name]
Methyl 3-O-(2,4-dimethoxybenzyl)-2-O-methyl-β-D-xylofuranoside [ACD/IUPAC Name]
Methyl-3-O-(2,4-dimethoxybenzyl)-2-O-methyl-β-D-xylofuranosid [German] [ACD/IUPAC Name]
β-D-Xylofuranoside, methyl 3-O-[(2,4-dimethoxyphenyl)methyl]-2-O-methyl- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 448.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.6±3.0 kJ/mol
Flash Point: 225.3±28.7 °C
Index of Refraction: 1.523
Molar Refractivity: 82.9±0.4 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 1.70
ACD/LogD (pH 5.5): 1.58
ACD/BCF (pH 5.5): 9.37
ACD/KOC (pH 5.5): 172.70
ACD/LogD (pH 7.4): 1.58
ACD/BCF (pH 7.4): 9.37
ACD/KOC (pH 7.4): 172.70
Polar Surface Area: 76 Å2
Polarizability: 32.9±0.5 10-24cm3
Surface Tension: 44.9±5.0 dyne/cm
Molar Volume: 271.3±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) =  1.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  415.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  157.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.93E-009  (Modified Grain method)
    Subcooled liquid VP: 6.7E-008 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):  3134
       log Kow used: 1.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.4903e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.30E-018  atm-m3/mole
   Group Method:   1.34E-017  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.039E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.10  (KowWin est)
  Log Kaw used:  -15.420  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.520
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3757
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4826  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6187  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3625
   Biowin6 (MITI Non-Linear Model):   0.0291
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1322
 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):  8.93E-006 Pa (6.7E-008 mm Hg)
  Log Koa (Koawin est  ): 16.520
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.336 
       Octanol/air (Koa) model:  8.13E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.924 
       Mackay model           :  0.964 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 253.1411 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.507 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.944 (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 = -0.506 (BCF = 0.3117)
       log Kow used: 1.10 (estimated)

 Volatilization from Water:
    Henry LC:  9.3E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.141E+014  hours   (4.753E+012 days)
    Half-Life from Model Lake : 1.245E+015  hours   (5.185E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  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       1.88e-009       1.01         1000       
   Water     39.4            900          1000       
   Soil      60.5            1.8e+003     1000       
   Sediment  0.0852          8.1e+003     0          
     Persistence Time: 1.07e+003 hr

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