ChemSpider 2D Image | Benzyl 3,4-dihydroxycinnamate | C16H14O4

Benzyl 3,4-dihydroxycinnamate

  • Molecular FormulaC16H14O4
  • Average mass270.280 Da
  • Monoisotopic mass270.089203 Da
  • ChemSpider ID4748139

  • Double-bond stereo - Double-bond stereo

More details:

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

Benzyl caffeate
(2E)-3-(3,4-Dihydroxyphényl)acrylate de benzyle [French] [ACD/IUPAC Name]
130734-47-3 [RN]
2-Propenoic acid, 3-(3,4-dihydroxyphenyl)-, phenylmethyl ester [ACD/Index Name]
2-Propenoic acid, 3-(3,4-dihydroxyphenyl)-, phenylmethyl ester, (2E)- [ACD/Index Name]
Benzyl (2E)-3-(3,4-dihydroxyphenyl)acrylate [ACD/IUPAC Name]
benzyl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
Benzyl 3,4-dihydroxycinnamate
Benzyl-(2E)-3-(3,4-dihydroxyphenyl)acrylat [German] [ACD/IUPAC Name]
Phenylmethyl 3-(3,4-dihydroxyphenyl)-2-Propenoate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS085230 [DBID]
AIDS-085230 [DBID]
NSC 666590 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 466.2±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.6±3.0 kJ/mol
    Flash Point: 175.0±20.8 °C
    Index of Refraction: 1.660
    Molar Refractivity: 76.8±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.66
    ACD/LogD (pH 5.5): 2.71
    ACD/BCF (pH 5.5): 67.87
    ACD/KOC (pH 5.5): 712.34
    ACD/LogD (pH 7.4): 2.70
    ACD/BCF (pH 7.4): 66.65
    ACD/KOC (pH 7.4): 699.55
    Polar Surface Area: 67 Å2
    Polarizability: 30.4±0.5 10-24cm3
    Surface Tension: 59.2±3.0 dyne/cm
    Molar Volume: 208.0±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) =  3.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  416.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  165.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.34E-009  (Modified Grain method)
    Subcooled liquid VP: 1.5E-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):  154.5
       log Kow used: 3.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  585.54 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.62E-015  atm-m3/mole
   Group Method:   1.58E-016  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.229E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.10  (KowWin est)
  Log Kaw used:  -12.830  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.930
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1528
   Biowin2 (Non-Linear Model)     :   0.9990
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8769  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7710  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4026
   Biowin6 (MITI Non-Linear Model):   0.2768
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4697
 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):  2E-005 Pa (1.5E-007 mm Hg)
  Log Koa (Koawin est  ): 15.930
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.15 
       Octanol/air (Koa) model:  2.09E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.844 
       Mackay model           :  0.923 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  47.9300 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  50.5900 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    2.678 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    2.537 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): 0.884 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.783E+004
      Log Koc:  4.444 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.794E-002  L/mol-sec
  Kb Half-Life at pH 8:     211.438  days   
  Kb Half-Life at pH 7:       5.789  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.690 (BCF = 49.02)
       log Kow used: 3.10 (estimated)

 Volatilization from Water:
    Henry LC:  1.58E-016 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 6.092E+012  hours   (2.538E+011 days)
    Half-Life from Model Lake : 6.646E+013  hours   (2.769E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               6.64  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.50  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       2.18e-008       4.45         1000       
   Water     16.7            360          1000       
   Soil      83              720          1000       
   Sediment  0.336           3.24e+003    0          
     Persistence Time: 777 hr

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