ChemSpider 2D Image | 4-[(2E)-3-(3,4,5-Trimethoxyphenyl)-2-propenoyl]phenyl 3,4-dimethoxybenzoate | C27H26O8

4-[(2E)-3-(3,4,5-Trimethoxyphenyl)-2-propenoyl]phenyl 3,4-dimethoxybenzoate

  • Molecular FormulaC27H26O8
  • Average mass478.491 Da
  • Monoisotopic mass478.162781 Da
  • ChemSpider ID4729661

  • Double-bond stereo - Double-bond stereo

More details:

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

3,4-Diméthoxybenzoate de 4-[(2E)-3-(3,4,5-triméthoxyphényl)-2-propenoyl]phényle [French] [ACD/IUPAC Name]
4-[(2E)-3-(3,4,5-Trimethoxyphenyl)-2-propenoyl]phenyl 3,4-dimethoxybenzoate [ACD/IUPAC Name]
4-[(2E)-3-(3,4,5-Trimethoxyphenyl)-2-propenoyl]phenyl-3,4-dimethoxybenzoat [German] [ACD/IUPAC Name]
4-[(2E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]phenyl 3,4-dimethoxybenzoate
Benzoic acid, 3,4-dimethoxy-, 4-[(2E)-1-oxo-3-(3,4,5-trimethoxyphenyl)-2-propen-1-yl]phenyl ester [ACD/Index Name]
(E)-4-(3-(3,4,5-trimethoxyphenyl)acryloyl)phenyl 3,4-dimethoxybenzoate
[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]phenyl] 3,4-dimethoxybenzoate
618390-75-3 [RN]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 652.7±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 96.2±3.0 kJ/mol
    Flash Point: 278.2±31.5 °C
    Index of Refraction: 1.587
    Molar Refractivity: 132.1±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 0
    #Freely Rotating Bonds: 11
    #Rule of 5 Violations: 1
    ACD/LogP: 5.46
    ACD/LogD (pH 5.5): 4.49
    ACD/BCF (pH 5.5): 1535.34
    ACD/KOC (pH 5.5): 6641.75
    ACD/LogD (pH 7.4): 4.49
    ACD/BCF (pH 7.4): 1535.34
    ACD/KOC (pH 7.4): 6641.75
    Polar Surface Area: 90 Å2
    Polarizability: 52.4±0.5 10-24cm3
    Surface Tension: 43.8±3.0 dyne/cm
    Molar Volume: 393.3±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) =  3.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  571.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  246.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.58E-012  (Modified Grain method)
    Subcooled liquid VP: 3.97E-010 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):  0.4913
       log Kow used: 3.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.025234 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.00E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.025E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.87  (KowWin est)
  Log Kaw used:  -13.786  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.656
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3603
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9689  (months      )
   Biowin4 (Primary Survey Model) :   3.7497  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8146
   Biowin6 (MITI Non-Linear Model):   0.4602
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1023
 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):  5.29E-008 Pa (3.97E-010 mm Hg)
  Log Koa (Koawin est  ): 17.656
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  56.7 
       Octanol/air (Koa) model:  1.11E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 223.8880 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 226.5480 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.573 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.567 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]
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.061E+005
      Log Koc:  5.783 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.959E+000  L/mol-sec
  Kb Half-Life at pH 8:       2.711  days   
  Kb Half-Life at pH 7:      27.107  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.436 (BCF = 27.31)
       log Kow used: 3.87 (estimated)

 Volatilization from Water:
    Henry LC:  4E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.202E+012  hours   (1.334E+011 days)
    Half-Life from Model Lake : 3.493E+013  hours   (1.455E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              24.50  percent
    Total biodegradation:        0.28  percent
    Total sludge adsorption:    24.23  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       6.96e-006       1.1          1000       
   Water     8.66            1.44e+003    1000       
   Soil      89.5            2.88e+003    1000       
   Sediment  1.89            1.3e+004     0          
     Persistence Time: 2.9e+003 hr

    Click to predict properties on the Chemicalize site


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