ChemSpider 2D Image | (2E)-5-Hydroxyferulic acid | C10H10O5

(2E)-5-Hydroxyferulic acid

  • Molecular FormulaC10H10O5
  • Average mass210.183 Da
  • Monoisotopic mass210.052826 Da
  • ChemSpider ID394087
  • Double-bond stereo - Double-bond stereo


More details:






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

(2E)-5-Hydroxyferulic acid
(2E)-3-(3,4-Dihydroxy-5-methoxyphenyl)acrylic acid [ACD/IUPAC Name]
(2E)-3-(3,4-Dihydroxy-5-methoxyphenyl)acrylsäure [German] [ACD/IUPAC Name]
(E)-3-(3,4-dihydroxy-5-methoxyphenyl)prop-2-enoic acid
2-Propenoic acid, 3-(3,4-dihydroxy-5-methoxyphenyl)- [ACD/Index Name]
2-Propenoic acid, 3-(3,4-dihydroxy-5-methoxyphenyl)-, (2E)- [ACD/Index Name]
5-Hydroxyferulic acid [Wiki]
Acide (2E)-3-(3,4-dihydroxy-5-méthoxyphényl)acrylique [French] [ACD/IUPAC Name]
(2E)-3-(3,4-dihydroxy-5-methoxyphenyl)prop-2-enoic acid
1782-55-4 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

C05619 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 449.1±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: 182.8±22.2 °C
Index of Refraction: 1.665
Molar Refractivity: 54.1±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.31
ACD/LogD (pH 5.5): -0.34
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.72
ACD/LogD (pH 7.4): -2.11
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 87 Å2
Polarizability: 21.5±0.5 10-24cm3
Surface Tension: 67.8±3.0 dyne/cm
Molar Volume: 145.9±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) =  0.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  389.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  160.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.62E-008  (Modified Grain method)
    Subcooled liquid VP: 8.94E-007 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):  1.53e+004
       log Kow used: 0.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  94652 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Phenols-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.28E-018  atm-m3/mole
   Group Method:   2.50E-017  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.544E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.94  (KowWin est)
  Log Kaw used:  -15.470  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.410
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0837
   Biowin2 (Non-Linear Model)     :   0.9913
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1539  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0866  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6209
   Biowin6 (MITI Non-Linear Model):   0.5520
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9448
 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):  0.000119 Pa (8.94E-007 mm Hg)
  Log Koa (Koawin est  ): 16.410
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0252 
       Octanol/air (Koa) model:  6.31E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.476 
       Mackay model           :  0.668 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 221.3696 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 224.0296 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.580 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.573 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): 0.572 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  93.96
      Log Koc:  1.973 

 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: 0.94 (estimated)

 Volatilization from Water:
    Henry LC:  2.5E-017 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 3.395E+013  hours   (1.415E+012 days)
    Half-Life from Model Lake : 3.704E+014  hours   (1.543E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       1.2e-009        1.11         1000       
   Water     35.1            360          1000       
   Soil      64.9            720          1000       
   Sediment  0.0694          3.24e+003    0          
     Persistence Time: 606 hr




                    

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