ChemSpider 2D Image | 4-(1,3-Benzodioxol-5-yl)-2-[(E)-2-(4-hydroxyphenyl)vinyl]-5-oxo-5H-indeno[1,2-b]pyridine-3-carbonitrile | C28H16N2O4

4-(1,3-Benzodioxol-5-yl)-2-[(E)-2-(4-hydroxyphenyl)vinyl]-5-oxo-5H-indeno[1,2-b]pyridine-3-carbonitrile

  • Molecular FormulaC28H16N2O4
  • Average mass444.438 Da
  • Monoisotopic mass444.110992 Da
  • ChemSpider ID17993271

  • Double-bond stereo - Double-bond stereo

More details:

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

4-(1,3-Benzodioxol-5-yl)-2-[(E)-2-(4-hydroxyphenyl)vinyl]-5-oxo-5H-indeno[1,2-b]pyridin-3-carbonitril [German] [ACD/IUPAC Name]
4-(1,3-Benzodioxol-5-yl)-2-[(E)-2-(4-hydroxyphenyl)vinyl]-5-oxo-5H-indeno[1,2-b]pyridine-3-carbonitrile [ACD/IUPAC Name]
4-(1,3-Benzodioxol-5-yl)-2-[(E)-2-(4-hydroxyphényl)vinyl]-5-oxo-5H-indéno[1,2-b]pyridine-3-carbonitrile [French] [ACD/IUPAC Name]
5H-Indeno[1,2-b]pyridine-3-carbonitrile, 4-(1,3-benzodioxol-5-yl)-2-[(E)-2-(4-hydroxyphenyl)ethenyl]-5-oxo- [ACD/Index Name]
4-(1,3-benzodioxol-5-yl)-2-(4-hydroxystyryl)-5-oxo-5H-indeno[1,2-b]pyridine-3-carbonitrile
4-(2H-1,3-benzodioxol-5-yl)-2-[(E)-2-(4-hydroxyphenyl)ethenyl]-5-oxo-5H-indeno[1,2-b]pyridine-3-carbonitrile
861211-29-2 [RN]
MFCD04124993 [MDL number]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 745.6±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.6 mmHg at 25°C
    Enthalpy of Vaporization: 112.5±3.0 kJ/mol
    Flash Point: 404.7±32.9 °C
    Index of Refraction: 1.770
    Molar Refractivity: 122.7±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 5.81
    ACD/LogD (pH 5.5): 4.49
    ACD/BCF (pH 5.5): 1507.69
    ACD/KOC (pH 5.5): 6555.77
    ACD/LogD (pH 7.4): 4.48
    ACD/BCF (pH 7.4): 1498.31
    ACD/KOC (pH 7.4): 6514.99
    Polar Surface Area: 92 Å2
    Polarizability: 48.6±0.5 10-24cm3
    Surface Tension: 89.4±5.0 dyne/cm
    Molar Volume: 295.2±5.0 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) =  5.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  674.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  294.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.2E-017  (Modified Grain method)
    Subcooled liquid VP: 4.17E-014 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):  0.002964
       log Kow used: 5.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.5742e-006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.83E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.287E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.79  (KowWin est)
  Log Kaw used:  -19.126  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.916
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0748
   Biowin2 (Non-Linear Model)     :   0.9906
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8381  (months      )
   Biowin4 (Primary Survey Model) :   3.2943  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1230
   Biowin6 (MITI Non-Linear Model):   0.0070
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2052
 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):  5.56E-012 Pa (4.17E-014 mm Hg)
  Log Koa (Koawin est  ): 24.916
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.4E+005 
       Octanol/air (Koa) model:  2.02E+012 
   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 = 116.3137 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 123.9137 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.103 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.036 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    12.599999 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    25.199999 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.183 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.091 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   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    :  1.631E+006
      Log Koc:  6.212 

 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 = 2.915 (BCF = 822.8)
       log Kow used: 5.79 (estimated)

 Volatilization from Water:
    Henry LC:  1.83E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.745E+017  hours   (2.81E+016 days)
    Half-Life from Model Lake : 7.358E+018  hours   (3.066E+017 days)

 Removal In Wastewater Treatment:
    Total removal:              91.01  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.25  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       2.39e-007       1.1          1000       
   Water     2.98            1.44e+003    1000       
   Soil      54.2            2.88e+003    1000       
   Sediment  42.8            1.3e+004     0          
     Persistence Time: 4.85e+003 hr

    Click to predict properties on the Chemicalize site


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