ChemSpider 2D Image | (2Z)-6-Methoxy-2-[(2E)-3-(2-methoxyphenyl)-2-propen-1-ylidene]-1-benzofuran-3(2H)-one | C19H16O4

(2Z)-6-Methoxy-2-[(2E)-3-(2-methoxyphenyl)-2-propen-1-ylidene]-1-benzofuran-3(2H)-one

  • Molecular FormulaC19H16O4
  • Average mass308.328 Da
  • Monoisotopic mass308.104858 Da
  • ChemSpider ID1389503

  • Double-bond stereo - Double-bond stereo

More details:

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

(2Z)-6-Methoxy-2-[(2E)-3-(2-methoxyphenyl)-2-propen-1-yliden]-1-benzofuran-3(2H)-on [German] [ACD/IUPAC Name]
(2Z)-6-Methoxy-2-[(2E)-3-(2-methoxyphenyl)-2-propen-1-ylidene]-1-benzofuran-3(2H)-one [ACD/IUPAC Name]
(2Z)-6-Méthoxy-2-[(2E)-3-(2-méthoxyphényl)-2-propén-1-ylidène]-1-benzofuran-3(2H)-one [French] [ACD/IUPAC Name]
(2Z)-6-methoxy-2-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-ylidene]-1-benzofuran-3(2H)-one
3(2H)-Benzofuranone, 6-methoxy-2-[(2E)-3-(2-methoxyphenyl)-2-propen-1-ylidene]-, (2Z)- [ACD/Index Name]
(2Z)-6-METHOXY-2-[(2E)-3-(2-METHOXYPHENYL)PROP-2-EN-1-YLIDENE]-1-BENZOFURAN-3-ONE
(2Z)-6-methoxy-2-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]-1-benzofuran-3-one
(Z)-6-methoxy-2-((E)-3-(2-methoxyphenyl)allylidene)benzofuran-3(2H)-one
2-[(2E)-3-(2-methoxyphenyl)prop-2-enylidene]-6-methoxybenzo[b]furan-3-one
620546-92-1 [RN]
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 506.3±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 77.6±3.0 kJ/mol
    Flash Point: 225.1±30.2 °C
    Index of Refraction: 1.679
    Molar Refractivity: 90.6±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.24
    ACD/LogD (pH 5.5): 3.38
    ACD/BCF (pH 5.5): 220.22
    ACD/KOC (pH 5.5): 1654.33
    ACD/LogD (pH 7.4): 3.38
    ACD/BCF (pH 7.4): 220.22
    ACD/KOC (pH 7.4): 1654.33
    Polar Surface Area: 45 Å2
    Polarizability: 35.9±0.5 10-24cm3
    Surface Tension: 57.3±3.0 dyne/cm
    Molar Volume: 240.1±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) =  4.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  433.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  169.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.98E-008  (Modified Grain method)
    Subcooled liquid VP: 1.23E-006 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):  1.783
       log Kow used: 4.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.18913 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.13E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.056E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.44  (KowWin est)
  Log Kaw used:  -7.335  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.775
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0033
   Biowin2 (Non-Linear Model)     :   0.9928
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3209  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6120  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5752
   Biowin6 (MITI Non-Linear Model):   0.3523
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0695
 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):  0.000164 Pa (1.23E-006 mm Hg)
  Log Koa (Koawin est  ): 11.775
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0183 
       Octanol/air (Koa) model:  0.146 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.398 
       Mackay model           :  0.594 
       Octanol/air (Koa) model:  0.921 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 268.1592 E-12 cm3/molecule-sec
      Half-Life =     0.040 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.718 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    48.600002 E-17 cm3/molecule-sec
      Half-Life =     0.024 Days (at 7E11 mol/cm3)
      Half-Life =     33.956 Min
   Fraction sorbed to airborne particulates (phi): 0.496 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.141E+004
      Log Koc:  4.057 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.877 (BCF = 75.26)
       log Kow used: 4.44 (estimated)

 Volatilization from Water:
    Henry LC:  1.13E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.098E+005  hours   (3.791E+004 days)
    Half-Life from Model Lake : 9.925E+006  hours   (4.136E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              52.84  percent
    Total biodegradation:        0.50  percent
    Total sludge adsorption:    52.34  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       0.00721         0.356        1000       
   Water     12.8            900          1000       
   Soil      78.7            1.8e+003     1000       
   Sediment  8.4             8.1e+003     0          
     Persistence Time: 1.47e+003 hr

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