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ChemSpider 2D Image | ferulate | C10H9O4

ferulate

  • Molecular FormulaC10H9O4
  • Average mass193.177 Da
  • Monoisotopic mass193.050629 Da
  • ChemSpider ID4259262
  • Charge - Charge


More details:






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

(E)-Ferulate
2-Propenoic acid, 3-(4-hydroxy-3-methoxyphenyl)-, ion(1-) [ACD/Index Name]
3-(4-Hydroxy-3-methoxyphenyl)acrylat [German] [ACD/IUPAC Name]
3-(4-Hydroxy-3-methoxyphenyl)acrylate [ACD/IUPAC Name]
3-(4-Hydroxy-3-méthoxyphényl)acrylate [French] [ACD/IUPAC Name]
ferulate [Wiki]
trans-Ferulate

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

Density:
Boiling Point: 372.3±27.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.3±3.0 kJ/mol
Flash Point: 150.5±17.2 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.64
ACD/LogD (pH 5.5): 0.50
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 12.74
ACD/LogD (pH 7.4): -1.30
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 70 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.42
    Log Kow (Exper. database match) =  1.51
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  354.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  126.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.72E-007  (Modified Grain method)
    MP  (exp database):  230 dec deg C
    Subcooled liquid VP: 2.74E-005 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):  5970
       log Kow used: 1.51 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15133 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.96E-014  atm-m3/mole
   Group Method:   2.03E-013  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.362E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.51  (exp database)
  Log Kaw used:  -11.488  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.998
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9755
   Biowin2 (Non-Linear Model)     :   0.9829
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1329  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0700  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6125
   Biowin6 (MITI Non-Linear Model):   0.5750
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7687
 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):  0.00365 Pa (2.74E-005 mm Hg)
  Log Koa (Koawin est  ): 12.998
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000821 
       Octanol/air (Koa) model:  2.44 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0288 
       Mackay model           :  0.0616 
       Octanol/air (Koa) model:  0.995 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  48.3328 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  50.9928 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    2.656 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    2.517 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): 0.0452 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  56.83
      Log Koc:  1.755 

 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: 1.51 (expkow database)

 Volatilization from Water:
    Henry LC:  2.03E-013 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 4.019E+009  hours   (1.675E+008 days)
    Half-Life from Model Lake : 4.384E+010  hours   (1.827E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.98  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.88  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       6.46e-006       4.42         1000       
   Water     29              360          1000       
   Soil      70.9            720          1000       
   Sediment  0.0692          3.24e+003    0          
     Persistence Time: 653 hr




                    

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