ChemSpider 2D Image | ETHYLHEXYL FERULATE | C18H26O4

ETHYLHEXYL FERULATE

  • Molecular FormulaC18H26O4
  • Average mass306.397 Da
  • Monoisotopic mass306.183105 Da
  • ChemSpider ID10135312
  • Double-bond stereo - Double-bond stereo


More details:






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

(2E)-3-(4-Hydroxy-3-méthoxyphényl)acrylate de 2-éthylhexyle [French] [ACD/IUPAC Name]
2-Ethylhexyl (2E)-3-(4-hydroxy-3-methoxyphenyl)acrylate [ACD/IUPAC Name]
2-Ethylhexyl-(2E)-3-(4-hydroxy-3-methoxyphenyl)acrylat [German] [ACD/IUPAC Name]
2-Propenoic acid, 3-(4-hydroxy-3-methoxyphenyl)-, 2-ethylhexyl ester, (2E)- [ACD/Index Name]
391900-25-7 [RN]
ETHYLHEXYL FERULATE
171876-65-6 [RN]
2-ETHYLHEXYL (2E)-3-(4-HYDROXY-3-METHOXYPHENYL)PROP-2-ENOATE
NH25145
Piperazine ferulate

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

GV3ERH4H4P [DBID]
UNII:GV3ERH4H4P [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 425.8±30.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 70.7±3.0 kJ/mol
    Flash Point: 144.9±18.1 °C
    Index of Refraction: 1.532
    Molar Refractivity: 89.5±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 0
    ACD/LogP: 4.94
    ACD/LogD (pH 5.5): 4.32
    ACD/BCF (pH 5.5): 1135.02
    ACD/KOC (pH 5.5): 5350.13
    ACD/LogD (pH 7.4): 4.32
    ACD/BCF (pH 7.4): 1130.02
    ACD/KOC (pH 7.4): 5326.56
    Polar Surface Area: 56 Å2
    Polarizability: 35.5±0.5 10-24cm3
    Surface Tension: 39.2±3.0 dyne/cm
    Molar Volume: 288.8±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) =  5.07
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  395.38  (Adapted Stein & Brown method)
        Melting Pt (deg C):  141.55  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.54E-007  (Modified Grain method)
        Subcooled liquid VP: 2.32E-006 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):  0.5314
           log Kow used: 5.07 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  4.2948 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Acrylates
           Phenols
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.85E-010  atm-m3/mole
       Group Method:   1.04E-009  atm-m3/mole
     Henrys LC [VP/WSol estimate using EPI values]:  1.168E-007 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  5.07  (KowWin est)
      Log Kaw used:  -8.121  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  13.191
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.1320
       Biowin2 (Non-Linear Model)     :   0.9996
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.9589  (weeks       )
       Biowin4 (Primary Survey Model) :   4.0205  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.6384
       Biowin6 (MITI Non-Linear Model):   0.6132
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.2410
     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):  0.000309 Pa (2.32E-006 mm Hg)
      Log Koa (Koawin est  ): 13.191
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.0097 
           Octanol/air (Koa) model:  3.81 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.259 
           Mackay model           :  0.437 
           Octanol/air (Koa) model:  0.997 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  58.7193 E-12 cm3/molecule-sec [Cis-isomer]
          OVERALL OH Rate Constant =  61.3793 E-12 cm3/molecule-sec [Trans-isomer]
          Half-Life =    2.186 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
          Half-Life =    2.091 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): 0.348 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  2.031E+004
          Log Koc:  4.308 
    
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
      Total Kb for pH > 8 at 25 deg C :  6.176E-003  L/mol-sec
      Kb Half-Life at pH 8:       3.556  years  
      Kb Half-Life at pH 7:      35.562  years  
    
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 3.201 (BCF = 1588)
           log Kow used: 5.07 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.04E-009 atm-m3/mole  (estimated by Group SAR Method)
        Half-Life from Model River: 9.854E+005  hours   (4.106E+004 days)
        Half-Life from Model Lake : 1.075E+007  hours   (4.479E+005 days)
    
     Removal In Wastewater Treatment:
        Total removal:              79.80  percent
        Total biodegradation:        0.69  percent
        Total sludge adsorption:    79.11  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       0.0201          3.75         1000       
       Water     12.7            360          1000       
       Soil      70.5            720          1000       
       Sediment  16.8            3.24e+003    0          
         Persistence Time: 887 hr
    
    
    
    
                        

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