5-O-{2-O-[(2E)-3-(4-Hydroxy-3-methoxyphenyl)-2-propenoyl]-α-L-arabinofuranosyl}-L-arabinose

Molecular FormulaC₂₀H₂₆O₁₂
Average mass458.413 Da
Monoisotopic mass458.142426 Da
ChemSpider ID4943341

- Double-bond stereo
- 7 of 7 defined stereocentres

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Names and Synonyms

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

(E)-5-O-(2-O-(3-(4-Hydroxy-3-methoxyphenyl)-1-oxo-2-propenyl)-α-L-arabinofuranosyl)-L-arabinose

5-O-{2-O-[(2E)-3-(4-Hydroxy-3-methoxyphenyl)-2-propenoyl]-α-L-arabinofuranosyl}-L-arabinose [ACD/IUPAC Name]

5-O-{2-O-[(2E)-3-(4-Hydroxy-3-methoxyphenyl)-2-propenoyl]-α-L-arabinofuranosyl}-L-arabinose [German] [ACD/IUPAC Name]

5-O-{2-O-[(2E)-3-(4-Hydroxy-3-méthoxyphényl)-2-propenoyl]-α-L-arabinofuranosyl}-L-arabinose [French] [ACD/IUPAC Name]

L-Arabinose, 5-O-(2-O-(3-(4-hydroxy-3-methoxyphenyl)-1-oxo-2-propenyl)-α-L-arabinofuranosyl)-, (E)-

L-Arabinose, 5-O-[2-O-[(2E)-3-(4-hydroxy-3-methoxyphenyl)-1-oxo-2-propen-1-yl]-α-L-arabinofuranosyl]- [ACD/Index Name]

[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-2-[(2S,3S,4R)-2,3,4-trihydroxy-5-oxopentoxy]oxolan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

152040-94-3 [RN]

Feruloyl arabinobiose

O-(2-O-trans-Feruloyl-α-L-arabinofuranosyl)-(1-5)-L-arabinose

Predicted - ACD/Labs
Predicted - EPISuite
Predicted - ChemAxon

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

Density:	1.5±0.1 g/cm³
Boiling Point:	765.3±60.0 °C at 760 mmHg
Vapour Pressure:	0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization:	116.9±3.0 kJ/mol
Flash Point:	266.4±26.4 °C
Index of Refraction:	1.626
Molar Refractivity:	105.9±0.4 cm³
#H bond acceptors:	12
#H bond donors:	6
#Freely Rotating Bonds:	12
#Rule of 5 Violations:	2

ACD/LogP:	0.08
ACD/LogD (pH 5.5):	-0.89
ACD/BCF (pH 5.5):	1.00
ACD/KOC (pH 5.5):	7.79
ACD/LogD (pH 7.4):	-0.89
ACD/BCF (pH 7.4):	1.00
ACD/KOC (pH 7.4):	7.75
Polar Surface Area:	192 Å²
Polarizability:	42.0±0.5 10^-24cm³
Surface Tension:	82.6±5.0 dyne/cm
Molar Volume:	299.4±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) =  -2.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  657.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  285.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.24E-019  (Modified Grain method)
    Subcooled liquid VP: 9.65E-017 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):  7.612e+004
       log Kow used: -2.06 (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
       Aldehydes
       Phenols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.37E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.826E-025 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.06  (KowWin est)
  Log Kaw used:  -22.252  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.192
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3348
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1294  (weeks       )
   Biowin4 (Primary Survey Model) :   4.3565  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.2056
   Biowin6 (MITI Non-Linear Model):   0.8289
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7379
 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):  1.29E-014 Pa (9.65E-017 mm Hg)
  Log Koa (Koawin est  ): 20.192
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.33E+008 
       Octanol/air (Koa) model:  3.82E+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 = 156.0371 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 158.6971 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.823 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.809 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 :  8.515E-003  L/mol-sec
  Kb Half-Life at pH 8:       2.579  years  
  Kb Half-Life at pH 7:      25.792  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -2.06 (estimated)

 Volatilization from Water:
    Henry LC:  1.37E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  9.15E+020  hours   (3.813E+019 days)
    Half-Life from Model Lake : 9.982E+021  hours   (4.159E+020 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       6.15e-007       1.55         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

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5-O-{2-O-[(2E)-3-(4-Hydroxy-3-methoxyphenyl)-2-propenoyl]-α-L-arabinofuranosyl}-L-arabinose

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