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Search term: MF = 'C_{20}H_{14}N_{4}'

ChemSpider 2D Image | 2-(4-Methylphenyl)-7-phenyl[1,2,4]triazolo[1,5-a]pyridine-8-carbonitrile | C20H14N4

2-(4-Methylphenyl)-7-phenyl[1,2,4]triazolo[1,5-a]pyridine-8-carbonitrile

  • Molecular FormulaC20H14N4
  • Average mass310.352 Da
  • Monoisotopic mass310.121857 Da
  • ChemSpider ID1219139

More details:






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

[1,2,4]Triazolo[1,5-a]pyridine-8-carbonitrile, 2-(4-methylphenyl)-7-phenyl- [ACD/Index Name]
2-(4-Methylphenyl)-7-phenyl[1,2,4]triazolo[1,5-a]pyridin-8-carbonitril [German] [ACD/IUPAC Name]
2-(4-Methylphenyl)-7-phenyl[1,2,4]triazolo[1,5-a]pyridine-8-carbonitrile [ACD/IUPAC Name]
2-(4-Méthylphényl)-7-phényl[1,2,4]triazolo[1,5-a]pyridine-8-carbonitrile [French] [ACD/IUPAC Name]
2-(4-methylphenyl)-7-phenyl-[1,2,4]triazolo[1,5-a]pyridine-8-carbonitrile
439108-32-4 [RN]
MFCD02661724 [MDL number]

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

ZINC01389992 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.2±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.674
    Molar Refractivity: 96.3±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.60
    ACD/LogD (pH 5.5): 4.50
    ACD/BCF (pH 5.5): 1542.88
    ACD/KOC (pH 5.5): 6665.06
    ACD/LogD (pH 7.4): 4.50
    ACD/BCF (pH 7.4): 1542.89
    ACD/KOC (pH 7.4): 6665.13
    Polar Surface Area: 54 Å2
    Polarizability: 38.2±0.5 10-24cm3
    Surface Tension: 49.5±7.0 dyne/cm
    Molar Volume: 256.6±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) =  4.56
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  506.79  (Adapted Stein & Brown method)
        Melting Pt (deg C):  215.77  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.71E-010  (Modified Grain method)
        Subcooled liquid VP: 1.85E-008 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):  0.7359
           log Kow used: 4.56 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  0.047116 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   5.78E-013  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  9.489E-011 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  4.56  (KowWin est)
      Log Kaw used:  -10.627  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  15.187
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.0896
       Biowin2 (Non-Linear Model)     :   0.9964
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.3781  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.2711  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.0077
       Biowin6 (MITI Non-Linear Model):   0.0102
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.3672
     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):  2.47E-006 Pa (1.85E-008 mm Hg)
      Log Koa (Koawin est  ): 15.187
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  1.22 
           Octanol/air (Koa) model:  378 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.978 
           Mackay model           :  0.99 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =   6.9728 E-12 cm3/molecule-sec
          Half-Life =     1.534 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =    18.407 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.984 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  1.423E+006
          Log Koc:  6.153 
    
     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 = 2.813 (BCF = 650.7)
           log Kow used: 4.56 (estimated)
    
     Volatilization from Water:
        Henry LC:  5.78E-013 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.785E+009  hours   (7.435E+007 days)
        Half-Life from Model Lake : 1.947E+010  hours   (8.111E+008 days)
    
     Removal In Wastewater Treatment:
        Total removal:              59.15  percent
        Total biodegradation:        0.55  percent
        Total sludge adsorption:    58.60  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       0.000272        36.8         1000       
       Water     9.84            900          1000       
       Soil      81.7            1.8e+003     1000       
       Sediment  8.46            8.1e+003     0          
         Persistence Time: 2.01e+003 hr
    
    
    
    
                        

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