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Search term: MF = 'C_{19}H_{15}ClN_{4}O'
ChemSpider 2D Image | 2-(5-Chloro-1-methyl-3-phenyl-1H-pyrazol-4-yl)-5-(4-methylphenyl)-1,3,4-oxadiazole | C19H15ClN4O

2-(5-Chloro-1-methyl-3-phenyl-1H-pyrazol-4-yl)-5-(4-methylphenyl)-1,3,4-oxadiazole

  • Molecular FormulaC19H15ClN4O
  • Average mass350.802 Da
  • Monoisotopic mass350.093445 Da
  • ChemSpider ID1218487

More details:

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

1,3,4-Oxadiazole, 2-(5-chloro-1-methyl-3-phenyl-1H-pyrazol-4-yl)-5-(4-methylphenyl)- [ACD/Index Name]
2-(5-Chlor-1-methyl-3-phenyl-1H-pyrazol-4-yl)-5-(4-methylphenyl)-1,3,4-oxadiazol [German] [ACD/IUPAC Name]
2-(5-Chloro-1-methyl-3-phenyl-1H-pyrazol-4-yl)-5-(4-methylphenyl)-1,3,4-oxadiazole [ACD/IUPAC Name]
2-(5-Chloro-1-méthyl-3-phényl-1H-pyrazol-4-yl)-5-(4-méthylphényl)-1,3,4-oxadiazole [French] [ACD/IUPAC Name]
318256-01-8 [RN]
MFCD01444065 [MDL number]

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

Bionet1_003183 [DBID]
ZINC01389103 [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: 540.7±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 78.8±3.0 kJ/mol
    Flash Point: 280.8±32.9 °C
    Index of Refraction: 1.672
    Molar Refractivity: 98.7±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 1
    ACD/LogP: 5.03
    ACD/LogD (pH 5.5): 4.57
    ACD/BCF (pH 5.5): 1759.62
    ACD/KOC (pH 5.5): 7322.65
    ACD/LogD (pH 7.4): 4.57
    ACD/BCF (pH 7.4): 1759.62
    ACD/KOC (pH 7.4): 7322.65
    Polar Surface Area: 57 Å2
    Polarizability: 39.1±0.5 10-24cm3
    Surface Tension: 48.6±7.0 dyne/cm
    Molar Volume: 263.3±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) =  4.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  536.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  229.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.07E-011  (Modified Grain method)
    Subcooled liquid VP: 3.27E-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):  2.217
       log Kow used: 4.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.17792 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.55E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.310E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.03  (KowWin est)
  Log Kaw used:  -9.198  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.228
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5809
   Biowin2 (Non-Linear Model)     :   0.1663
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1645  (months      )
   Biowin4 (Primary Survey Model) :   3.1126  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2095
   Biowin6 (MITI Non-Linear Model):   0.0016
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6582
 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):  4.36E-007 Pa (3.27E-009 mm Hg)
  Log Koa (Koawin est  ): 13.228
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.88 
       Octanol/air (Koa) model:  4.15 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  46.9202 E-12 cm3/molecule-sec
      Half-Life =     0.228 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.736 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  1.392E+005
      Log Koc:  5.144 

 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 = 2.403 (BCF = 252.9)
       log Kow used: 4.03 (estimated)

 Volatilization from Water:
    Henry LC:  1.55E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.075E+007  hours   (2.948E+006 days)
    Half-Life from Model Lake : 7.718E+008  hours   (3.216E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              31.45  percent
    Total biodegradation:        0.33  percent
    Total sludge adsorption:    31.12  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       0.0232          5.47         1000       
   Water     9.24            1.44e+003    1000       
   Soil      87.8            2.88e+003    1000       
   Sediment  2.98            1.3e+004     0          
     Persistence Time: 2.62e+003 hr

    Click to predict properties on the Chemicalize site


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