ChemSpider 2D Image | Methyl 5-O-[(2E)-3-(4-hydroxy-3-methoxyphenyl)-2-propenoyl]-alpha-L-arabinofuranoside | C16H20O8

Methyl 5-O-[(2E)-3-(4-hydroxy-3-methoxyphenyl)-2-propenoyl]-α-L-arabinofuranoside

  • Molecular FormulaC16H20O8
  • Average mass340.325 Da
  • Monoisotopic mass340.115814 Da
  • ChemSpider ID4943139
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 4 of 4 defined stereocentres


More details:






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

5-O-[(2E)-3-(4-Hydroxy-3-méthoxyphényl)-2-propenoyl]-α-L-arabinofuranoside de méthyle [French] [ACD/IUPAC Name]
Methyl 5-O-[(2E)-3-(4-hydroxy-3-methoxyphenyl)-2-propenoyl]-α-L-arabinofuranoside [ACD/IUPAC Name]
Methyl-5-O-[(2E)-3-(4-hydroxy-3-methoxyphenyl)-2-propenoyl]-α-L-arabinofuranosid [German] [ACD/IUPAC Name]
α-L-Arabinofuranoside, methyl 5-O-[(2E)-3-(4-hydroxy-3-methoxyphenyl)-1-oxo-2-propen-1-yl]- [ACD/Index Name]
134796-38-6 [RN]
Me-5-Faf
Methyl 5-O-feruloylarabinofuranoside
Methyl 5-O-trans-feruloyl-α-L-arabinofuranoside
α-L-Arabinofuranoside, methyl, 5-(3-(4-hydroxy-3-methoxyphenyl)-2-propenoate), (E)-

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

Density: 1.4±0.1 g/cm3
Boiling Point: 578.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 91.1±3.0 kJ/mol
Flash Point: 212.4±23.6 °C
Index of Refraction: 1.591
Molar Refractivity: 82.5±0.4 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 0.78
ACD/LogD (pH 5.5): 0.47
ACD/BCF (pH 5.5): 1.33
ACD/KOC (pH 5.5): 42.73
ACD/LogD (pH 7.4): 0.46
ACD/BCF (pH 7.4): 1.33
ACD/KOC (pH 7.4): 42.54
Polar Surface Area: 115 Å2
Polarizability: 32.7±0.5 10-24cm3
Surface Tension: 63.3±5.0 dyne/cm
Molar Volume: 244.0±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) =  1.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  479.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  202.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.55E-012  (Modified Grain method)
    Subcooled liquid VP: 2.7E-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):  957
       log Kow used: 1.02 (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:
       Acrylates
       Phenols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.04E-021  atm-m3/mole
   Group Method:   1.86E-024  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.661E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.02  (KowWin est)
  Log Kaw used:  -18.906  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.926
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6302
   Biowin2 (Non-Linear Model)     :   0.6877
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8881  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9419  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7651
   Biowin6 (MITI Non-Linear Model):   0.2932
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6090
 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):  3.6E-008 Pa (2.7E-010 mm Hg)
  Log Koa (Koawin est  ): 19.926
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  83.3 
       Octanol/air (Koa) model:  2.07E+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 =  80.9572 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  83.6172 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.585 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.535 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.050000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.091 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   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]:
  Total Kb for pH > 8 at 25 deg C :  2.468E-002  L/mol-sec
  Kb Half-Life at pH 8:     325.074  days   
  Kb Half-Life at pH 7:       8.900  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.084 (BCF = 1.213)
       log Kow used: 1.02 (estimated)

 Volatilization from Water:
    Henry LC:  3.04E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.553E+017  hours   (1.48E+016 days)
    Half-Life from Model Lake : 3.876E+018  hours   (1.615E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  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       2.99e-010       2.83         1000       
   Water     34.4            360          1000       
   Soil      65.5            720          1000       
   Sediment  0.0692          3.24e+003    0          
     Persistence Time: 611 hr




                    

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