Found 70 results

Search term: MF = 'C_{29}H_{20}N_{4}O'
ChemSpider 2D Image | 4-(1,3-Diphenyl-1H-pyrazol-4-yl)-2-methyl-5-oxo-4,5-dihydro-1H-indeno[1,2-b]pyridine-3-carbonitrile | C29H20N4O

4-(1,3-Diphenyl-1H-pyrazol-4-yl)-2-methyl-5-oxo-4,5-dihydro-1H-indeno[1,2-b]pyridine-3-carbonitrile

  • Molecular FormulaC29H20N4O
  • Average mass440.495 Da
  • Monoisotopic mass440.163696 Da
  • ChemSpider ID2591990

More details:

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

1H-Indeno[1,2-b]pyridine-3-carbonitrile, 4-(1,3-diphenyl-1H-pyrazol-4-yl)-4,5-dihydro-2-methyl-5-oxo- [ACD/Index Name]
4-(1,3-Diphenyl-1H-pyrazol-4-yl)-2-methyl-5-oxo-4,5-dihydro-1H-indeno[1,2-b]pyridin-3-carbonitril [German] [ACD/IUPAC Name]
4-(1,3-Diphenyl-1H-pyrazol-4-yl)-2-methyl-5-oxo-4,5-dihydro-1H-indeno[1,2-b]pyridine-3-carbonitrile [ACD/IUPAC Name]
4-(1,3-Diphényl-1H-pyrazol-4-yl)-2-méthyl-5-oxo-4,5-dihydro-1H-indéno[1,2-b]pyridine-3-carbonitrile [French] [ACD/IUPAC Name]
(4R)-4-(1,3-diphenylpyrazol-4-yl)-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carbonitrile
4-(1,3-diphenylpyrazol-4-yl)-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carbonitrile
957486-63-4 [RN]
AC1MOLDV
AGN-PC-0K248T
MCULE-8651964392
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-454/40961624 [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: 680.5±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.1 mmHg at 25°C
    Enthalpy of Vaporization: 99.9±3.0 kJ/mol
    Flash Point: 365.4±31.5 °C
    Index of Refraction: 1.711
    Molar Refractivity: 133.6±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 5.55
    ACD/LogD (pH 5.5): 5.70
    ACD/BCF (pH 5.5): 12567.65
    ACD/KOC (pH 5.5): 29911.24
    ACD/LogD (pH 7.4): 5.70
    ACD/BCF (pH 7.4): 12567.67
    ACD/KOC (pH 7.4): 29911.27
    Polar Surface Area: 71 Å2
    Polarizability: 52.9±0.5 10-24cm3
    Surface Tension: 53.8±7.0 dyne/cm
    Molar Volume: 341.3±7.0 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) =  4.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  666.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  290.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.52E-015  (Modified Grain method)
    Subcooled liquid VP: 1.34E-012 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):  1.402
       log Kow used: 4.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.25044 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Allylic/Vinyl Nitriles
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.82E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.284E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.48  (KowWin est)
  Log Kaw used:  -17.806  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.286
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3163
   Biowin2 (Non-Linear Model)     :   0.9980
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1145  (months      )
   Biowin4 (Primary Survey Model) :   3.1093  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2618
   Biowin6 (MITI Non-Linear Model):   0.0007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5345
 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):  1.79E-010 Pa (1.34E-012 mm Hg)
  Log Koa (Koawin est  ): 22.286
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.68E+004 
       Octanol/air (Koa) model:  4.74E+009 
   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 = 168.1976 E-12 cm3/molecule-sec
      Half-Life =     0.064 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.763 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    14.019687 E-17 cm3/molecule-sec
      Half-Life =     0.082 Days (at 7E11 mol/cm3)
      Half-Life =      1.962 Hrs
   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    :  1.336E+006
      Log Koc:  6.126 

 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 = 1.913 (BCF = 81.77)
       log Kow used: 4.48 (estimated)

 Volatilization from Water:
    Henry LC:  3.82E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.217E+016  hours   (1.34E+015 days)
    Half-Life from Model Lake : 3.509E+017  hours   (1.462E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              54.97  percent
    Total biodegradation:        0.51  percent
    Total sludge adsorption:    54.46  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       0.858        1000       
   Water     7.72            1.44e+003    1000       
   Soil      85              2.88e+003    1000       
   Sediment  7.28            1.3e+004     0          
     Persistence Time: 3.08e+003 hr

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