ChemSpider 2D Image | (2Z)-4-Methyl-3-oxo-2-(3-pyridinylmethylene)-2,3-dihydro-1-benzofuran-6-yl (2E)-3-phenylacrylate | C24H17NO4

(2Z)-4-Methyl-3-oxo-2-(3-pyridinylmethylene)-2,3-dihydro-1-benzofuran-6-yl (2E)-3-phenylacrylate

  • Molecular FormulaC24H17NO4
  • Average mass383.396 Da
  • Monoisotopic mass383.115753 Da
  • ChemSpider ID6334715

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-3-Phénylacrylate de (2Z)-4-méthyl-3-oxo-2-(3-pyridinylméthylène)-2,3-dihydro-1-benzofuran-6-yle [French] [ACD/IUPAC Name]
(2Z)-4-Methyl-3-oxo-2-(3-pyridinylmethylen)-2,3-dihydro-1-benzofuran-6-yl-(2E)-3-phenylacrylat [German] [ACD/IUPAC Name]
(2Z)-4-Methyl-3-oxo-2-(3-pyridinylmethylene)-2,3-dihydro-1-benzofuran-6-yl (2E)-3-phenylacrylate [ACD/IUPAC Name]
(2Z)-4-Methyl-3-oxo-2-(pyridin-3-ylmethylene)-2,3-dihydro-1-benzofuran-6-yl (2E)-3-phenylacrylate
2-Propenoic acid, 3-phenyl-, (2Z)-2,3-dihydro-4-methyl-3-oxo-2-(3-pyridinylmethylene)-6-benzofuranyl ester, (2E)- [ACD/Index Name]
(2Z)-4-methyl-3-oxo-2-(pyridin-3-ylmethylidene)-2,3-dihydro-1-benzofuran-6-yl (2E)-3-phenylprop-2-enoate
[(2Z)-4-methyl-3-oxo-2-(pyridin-3-ylmethylidene)-1-benzofuran-6-yl] (E)-3-phenylprop-2-enoate
3-Phenyl-acrylic acid 4-methyl-3-oxo-2-pyridin-3-ylmethylene-2,3-dihydro-benzofuran-6-yl ester
4-methyl-3-oxo-2-(3-pyridylmethylene)benzo[3,4-b]furan-6-yl (2E)-3-phenylprop-2-enoate
903855-18-5 [RN]

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

ZINC06661986 [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: 626.4±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 92.7±3.0 kJ/mol
    Flash Point: 332.6±31.5 °C
    Index of Refraction: 1.694
    Molar Refractivity: 111.3±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.60
    ACD/LogD (pH 5.5): 3.89
    ACD/BCF (pH 5.5): 532.71
    ACD/KOC (pH 5.5): 3110.60
    ACD/LogD (pH 7.4): 3.89
    ACD/BCF (pH 7.4): 534.32
    ACD/KOC (pH 7.4): 3120.02
    Polar Surface Area: 65 Å2
    Polarizability: 44.1±0.5 10-24cm3
    Surface Tension: 62.5±3.0 dyne/cm
    Molar Volume: 289.8±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) =  4.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  525.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  224.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.48E-011  (Modified Grain method)
    Subcooled liquid VP: 6.16E-009 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):  0.6169
       log Kow used: 4.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.82147 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.05E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.664E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.45  (KowWin est)
  Log Kaw used:  -11.367  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.817
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9061
   Biowin2 (Non-Linear Model)     :   0.9849
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1445  (months      )
   Biowin4 (Primary Survey Model) :   3.4961  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3451
   Biowin6 (MITI Non-Linear Model):   0.0638
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0112
 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):  8.21E-007 Pa (6.16E-009 mm Hg)
  Log Koa (Koawin est  ): 15.817
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.65 
       Octanol/air (Koa) model:  1.61E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.992 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 105.2509 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 107.9109 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.219 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.189 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    11.550000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    12.600000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.381 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     2.183 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.307E+004
      Log Koc:  4.919 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.629E-001  L/mol-sec
  Kb Half-Life at pH 8:      14.252  days   
  Kb Half-Life at pH 7:     142.522  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.885 (BCF = 76.67)
       log Kow used: 4.45 (estimated)

 Volatilization from Water:
    Henry LC:  1.05E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.092E+010  hours   (4.549E+008 days)
    Half-Life from Model Lake : 1.191E+011  hours   (4.963E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              53.37  percent
    Total biodegradation:        0.50  percent
    Total sludge adsorption:    52.87  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       9.98e-005       1.2          1000       
   Water     7.8             1.44e+003    1000       
   Soil      85.4            2.88e+003    1000       
   Sediment  6.85            1.3e+004     0          
     Persistence Time: 3.06e+003 hr

    Click to predict properties on the Chemicalize site


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