ChemSpider 2D Image | (3Z)-3-(5H-Indeno[1,2-b]pyridin-5-ylidene)-5-(4-methoxyphenyl)-2(3H)-furanone | C23H15NO3

(3Z)-3-(5H-Indeno[1,2-b]pyridin-5-ylidene)-5-(4-methoxyphenyl)-2(3H)-furanone

  • Molecular FormulaC23H15NO3
  • Average mass353.370 Da
  • Monoisotopic mass353.105194 Da
  • ChemSpider ID1716534

  • Double-bond stereo - Double-bond stereo

More details:

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

(3Z)-3-(5H-Indeno[1,2-b]pyridin-5-yliden)-5-(4-methoxyphenyl)-2(3H)-furanon [German] [ACD/IUPAC Name]
(3Z)-3-(5H-Indeno[1,2-b]pyridin-5-ylidene)-5-(4-methoxyphenyl)-2(3H)-furanone [ACD/IUPAC Name]
(3Z)-3-(5H-Indéno[1,2-b]pyridin-5-ylidène)-5-(4-méthoxyphényl)-2(3H)-furanone [French] [ACD/IUPAC Name]
2(3H)-Furanone, 3-(5H-indeno[1,2-b]pyridin-5-ylidene)-5-(4-methoxyphenyl)-, (3Z)- [ACD/Index Name]
(3Z)-3-(5H-indeno[1,2-b]pyridin-5-ylidene)-5-(4-methoxyphenyl)furan-2(3H)-one
(3Z)-3-indeno[1,2-b]pyridin-5-ylidene-5-(4-methoxyphenyl)furan-2-one
299919-78-1 [RN]
3-Indeno[1,2-b]pyridin-5-ylidene-5-(4-methoxy-phenyl)-3H-furan-2-one
3-indeno[3,2-b]pyridin-5-ylidene-5-(4-methoxyphenyl)furan-2-one
AC1M56FF
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A2158/0090645 [DBID]
AG-205/13460081 [DBID]
ZINC01025719 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 632.6±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 93.5±3.0 kJ/mol
    Flash Point: 336.4±31.5 °C
    Index of Refraction: 1.699
    Molar Refractivity: 100.4±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 1
    ACD/LogP: 5.29
    ACD/LogD (pH 5.5): 4.97
    ACD/BCF (pH 5.5): 3500.45
    ACD/KOC (pH 5.5): 11916.82
    ACD/LogD (pH 7.4): 4.98
    ACD/BCF (pH 7.4): 3565.96
    ACD/KOC (pH 7.4): 12139.85
    Polar Surface Area: 48 Å2
    Polarizability: 39.8±0.5 10-24cm3
    Surface Tension: 62.9±3.0 dyne/cm
    Molar Volume: 260.2±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) =  3.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  535.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  229.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.18E-011  (Modified Grain method)
    Subcooled liquid VP: 3.4E-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):  0.9601
       log Kow used: 3.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.281 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.46E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.056E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.14  (KowWin est)
  Log Kaw used:  -10.516  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.656
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7308
   Biowin2 (Non-Linear Model)     :   0.9359
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2862  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6252  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2633
   Biowin6 (MITI Non-Linear Model):   0.0475
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6242
 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):  4.53E-007 Pa (3.4E-009 mm Hg)
  Log Koa (Koawin est  ): 13.656
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.62 
       Octanol/air (Koa) model:  11.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 124.5857 E-12 cm3/molecule-sec
      Half-Life =     0.086 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.030 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =  1399.679932 E-17 cm3/molecule-sec
      Half-Life =     0.001 Days (at 7E11 mol/cm3)
      Half-Life =      1.179 Min
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.261E+005
      Log Koc:  5.721 

 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 = 1.716 (BCF = 51.98)
       log Kow used: 3.14 (estimated)

 Volatilization from Water:
    Henry LC:  7.46E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.475E+009  hours   (6.147E+007 days)
    Half-Life from Model Lake : 1.609E+010  hours   (6.706E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               7.07  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.94  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       0.000646        0.0195       1000       
   Water     17.1            900          1000       
   Soil      82.3            1.8e+003     1000       
   Sediment  0.535           8.1e+003     0          
     Persistence Time: 1.18e+003 hr

    Click to predict properties on the Chemicalize site


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