ChemSpider 2D Image | 2-[(2E)-3-(3,4-Dimethoxyphenyl)-2-propenoyl]-5-methoxyphenyl 2-furoate | C23H20O7

2-[(2E)-3-(3,4-Dimethoxyphenyl)-2-propenoyl]-5-methoxyphenyl 2-furoate

  • Molecular FormulaC23H20O7
  • Average mass408.401 Da
  • Monoisotopic mass408.120911 Da
  • ChemSpider ID4667818

  • Double-bond stereo - Double-bond stereo

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

2-[(2E)-3-(3,4-Dimethoxyphenyl)-2-propenoyl]-5-methoxyphenyl 2-furoate [ACD/IUPAC Name]
2-[(2E)-3-(3,4-Dimethoxyphenyl)-2-propenoyl]-5-methoxyphenyl-2-furoat [German] [ACD/IUPAC Name]
2-[(2E)-3-(3,4-Dimethoxyphenyl)prop-2-enoyl]-5-methoxyphenyl 2-furoate
2-Furancarboxylic acid, 2-[(2E)-3-(3,4-dimethoxyphenyl)-1-oxo-2-propen-1-yl]-5-methoxyphenyl ester [ACD/Index Name]
2-Furoate de 2-[(2E)-3-(3,4-diméthoxyphényl)-2-propenoyl]-5-méthoxyphényle [French] [ACD/IUPAC Name]
(E)-2-(3-(3,4-dimethoxyphenyl)acryloyl)-5-methoxyphenyl furan-2-carboxylate
[2-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-5-methoxyphenyl] furan-2-carboxylate
2-[(2E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-5-methoxyphenyl furan-2-carboxylate
433321-93-8 [RN]
Furan-2-carboxylic acid 2-[3-(3,4-dimethoxy-phenyl)-acryloyl]-5-methoxy-phenyl ester
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC04037926 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 615.6±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 91.3±3.0 kJ/mol
    Flash Point: 326.1±31.5 °C
    Index of Refraction: 1.593
    Molar Refractivity: 111.1±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 4.37
    ACD/LogD (pH 5.5): 3.88
    ACD/BCF (pH 5.5): 519.40
    ACD/KOC (pH 5.5): 3057.45
    ACD/LogD (pH 7.4): 3.88
    ACD/BCF (pH 7.4): 519.40
    ACD/KOC (pH 7.4): 3057.45
    Polar Surface Area: 84 Å2
    Polarizability: 44.0±0.5 10-24cm3
    Surface Tension: 45.6±3.0 dyne/cm
    Molar Volume: 328.0±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) =  3.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  504.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  214.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.03E-010  (Modified Grain method)
    Subcooled liquid VP: 2.12E-008 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):  2.488
       log Kow used: 3.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0629 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 :   1.14E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.385E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.56  (KowWin est)
  Log Kaw used:  -11.332  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.892
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1299
   Biowin2 (Non-Linear Model)     :   0.9995
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2400  (months      )
   Biowin4 (Primary Survey Model) :   3.6966  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6319
   Biowin6 (MITI Non-Linear Model):   0.3057
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0945
 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):  2.83E-006 Pa (2.12E-008 mm Hg)
  Log Koa (Koawin est  ): 14.892
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.06 
       Octanol/air (Koa) model:  191 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.975 
       Mackay model           :  0.988 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  96.8534 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  99.5134 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.325 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.290 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): 0.981 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.287E+004
      Log Koc:  4.517 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.510E+000  L/mol-sec
  Kb Half-Life at pH 8:       5.311  days   
  Kb Half-Life at pH 7:      53.111  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.199 (BCF = 15.82)
       log Kow used: 3.56 (estimated)

 Volatilization from Water:
    Henry LC:  1.14E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.038E+010  hours   (4.325E+008 days)
    Half-Life from Model Lake : 1.132E+011  hours   (4.718E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              14.47  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    14.27  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       3.28e-005       2.41         1000       
   Water     9.1             1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.911           1.3e+004     0          
     Persistence Time: 2.84e+003 hr

    Click to predict properties on the Chemicalize site


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