ChemSpider 2D Image | .beta.-Phenylethyl 4-hydroxy-3-methoxycinnamate | C18H18O4

β-Phenylethyl 4-hydroxy-3-methoxycinnamate

  • Molecular FormulaC18H18O4
  • Average mass298.333 Da
  • Monoisotopic mass298.120514 Da
  • ChemSpider ID4447511

  • 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-phényléthyle [French] [ACD/IUPAC Name]
2-Phenylethyl (2E)-3-(4-hydroxy-3-methoxyphenyl)acrylate [ACD/IUPAC Name]
2-phenylethyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
2-Phenylethyl-(2E)-3-(4-hydroxy-3-methoxyphenyl)acrylat [German] [ACD/IUPAC Name]
2-Propenoic acid, 3-(4-hydroxy-3-methoxyphenyl)-, 2-phenylethyl ester, (2E)- [ACD/Index Name]
71835-85-3 [RN]
β-Phenylethyl 4-hydroxy-3-methoxycinnamate
(E)-3-(4-Hydroxy-3-methoxy-phenyl)-acrylic acid phenethyl ester
(E)-phenethyl 3-(4-hydroxy-3-methoxyphenyl)acrylate
132335-98-9 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS085221 [DBID]
AIDS-085221 [DBID]
CCRIS 7791 [DBID]
NSC666255 [DBID]
NSC671193 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 474.7±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 76.6±3.0 kJ/mol
    Flash Point: 171.6±20.8 °C
    Index of Refraction: 1.606
    Molar Refractivity: 86.2±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.60
    ACD/LogD (pH 5.5): 3.33
    ACD/BCF (pH 5.5): 198.26
    ACD/KOC (pH 5.5): 1534.46
    ACD/LogD (pH 7.4): 3.32
    ACD/BCF (pH 7.4): 197.37
    ACD/KOC (pH 7.4): 1527.59
    Polar Surface Area: 56 Å2
    Polarizability: 34.2±0.5 10-24cm3
    Surface Tension: 48.1±3.0 dyne/cm
    Molar Volume: 250.0±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) =  3.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  416.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  155.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.94E-008  (Modified Grain method)
    Subcooled liquid VP: 6.26E-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):  5.857
       log Kow used: 3.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15.283 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.73E-012  atm-m3/mole
   Group Method:   2.28E-012  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.970E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.90  (KowWin est)
  Log Kaw used:  -9.952  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.852
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2102
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6255  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6994  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5000
   Biowin6 (MITI Non-Linear Model):   0.3805
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3990
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  8.35E-005 Pa (6.26E-007 mm Hg)
  Log Koa (Koawin est  ): 13.852
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0359 
       Octanol/air (Koa) model:  17.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.565 
       Mackay model           :  0.742 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  55.6448 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  58.3048 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    2.307 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    2.201 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): 0.653 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.256E+004
      Log Koc:  4.353 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.397E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.572  years  
  Kb Half-Life at pH 7:      15.721  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.303 (BCF = 201.1)
       log Kow used: 3.90 (estimated)

 Volatilization from Water:
    Henry LC:  2.28E-012 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 4.435E+008  hours   (1.848E+007 days)
    Half-Life from Model Lake : 4.839E+009  hours   (2.016E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              25.72  percent
    Total biodegradation:        0.29  percent
    Total sludge adsorption:    25.43  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       4.28e-005       3.92         1000       
   Water     11.1            900          1000       
   Soil      86.9            1.8e+003     1000       
   Sediment  2.07            8.1e+003     0          
     Persistence Time: 1.88e+003 hr

    Click to predict properties on the Chemicalize site


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