ChemSpider 2D Image | p-Coumaric acid glucoside | C15H18O8

p-Coumaric acid glucoside

  • Molecular FormulaC15H18O8
  • Average mass326.299 Da
  • Monoisotopic mass326.100159 Da
  • ChemSpider ID8016010
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 5 of 5 defined stereocentres


More details:






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

(2E)-3-[4-(β-D-Glucopyranosyloxy)phenyl]acrylic acid [ACD/IUPAC Name]
(2E)-3-[4-(β-D-Glucopyranosyloxy)phenyl]acrylsäure [German] [ACD/IUPAC Name]
2-Propenoic acid, 3-[4-(β-D-glucopyranosyloxy)phenyl]-, (2E)- [ACD/Index Name]
Acide (2E)-3-[4-(β-D-glucopyranosyloxy)phényl]acrylique [French] [ACD/IUPAC Name]
p-Coumaric acid 4-O-glucoside
p-Coumaric acid glucoside [Wiki]
(2E)-3-[4-(β-D-glucopyranosyloxy)phenyl]prop-2-enoic acid
3-(4-(β-D-Glucopyranosyloxy)phenyl)-2-Propenoic acid
4-O-[4-(2-carboxyvinyl)phenyl]-β-D-glucopyranose
4-O-β-D-glucosyl-4-coumaric acid
More...

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

Density: 1.5±0.1 g/cm3
Boiling Point: 631.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 98.1±3.0 kJ/mol
Flash Point: 236.4±25.0 °C
Index of Refraction: 1.672
Molar Refractivity: 79.4±0.3 cm3
#H bond acceptors: 8
#H bond donors: 5
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: -0.47
ACD/LogD (pH 5.5): -1.88
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.68
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 137 Å2
Polarizability: 31.5±0.5 10-24cm3
Surface Tension: 73.9±3.0 dyne/cm
Molar Volume: 212.1±3.0 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) =  -0.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  546.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  234.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.1E-015  (Modified Grain method)
    Subcooled liquid VP: 5.58E-013 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):  4.866e+004
       log Kow used: -0.42 (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 :   2.76E-021  atm-m3/mole
   Group Method:   7.39E-030  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.735E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.42  (KowWin est)
  Log Kaw used:  -18.948  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.528
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0844
   Biowin2 (Non-Linear Model)     :   0.9096
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.4158  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.3477  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9207
   Biowin6 (MITI Non-Linear Model):   0.4482
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.1692
 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):  7.44E-011 Pa (5.58E-013 mm Hg)
  Log Koa (Koawin est  ): 18.528
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.03E+004 
       Octanol/air (Koa) model:  8.28E+005 
   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 = 102.5129 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 105.1730 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.252 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.220 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]
   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: -0.42 (estimated)

 Volatilization from Water:
    Henry LC:  2.76E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.832E+017  hours   (1.597E+016 days)
    Half-Life from Model Lake :  4.18E+018  hours   (1.742E+017 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       2.4e-007        2.28         1000       
   Water     34.3            208          1000       
   Soil      65.6            416          1000       
   Sediment  0.0596          1.87e+003    0          
     Persistence Time: 388 hr




                    

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