ChemSpider 2D Image | 2-[5-Methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]-N-(3-quinolinyl)acetamide | C16H13F3N4O

2-[5-Methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]-N-(3-quinolinyl)acetamide

  • Molecular FormulaC16H13F3N4O
  • Average mass334.296 Da
  • Monoisotopic mass334.104156 Da
  • ChemSpider ID757861

More details:

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

1H-Pyrazole-1-acetamide, 5-methyl-N-3-quinolinyl-3-(trifluoromethyl)- [ACD/Index Name]
2-[5-Méthyl-3-(trifluorométhyl)-1H-pyrazol-1-yl]-N-(3-quinoléinyl)acétamide [French] [ACD/IUPAC Name]
2-[5-Methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]-N-(3-quinolinyl)acetamide [ACD/IUPAC Name]
2-[5-Methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]-N-(quinolin-3-yl)acetamide
N-(3-Chinolinyl)-2-[5-methyl-3-(trifluormethyl)-1H-pyrazol-1-yl]acetamid [German] [ACD/IUPAC Name]
2-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]-N-3-quinolinylacetamide
2-[5-METHYL-3-(TRIFLUOROMETHYL)PYRAZOL-1-YL]-N-(QUINOLIN-3-YL)ACETAMIDE
2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-quinolin-3-ylacetamide
354989-68-7 [RN]

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

ZINC00432651 [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: 517.3±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 79.0±3.0 kJ/mol
    Flash Point: 266.7±30.1 °C
    Index of Refraction: 1.604
    Molar Refractivity: 82.6±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.44
    ACD/LogD (pH 5.5): 2.67
    ACD/BCF (pH 5.5): 62.73
    ACD/KOC (pH 5.5): 671.96
    ACD/LogD (pH 7.4): 2.67
    ACD/BCF (pH 7.4): 63.20
    ACD/KOC (pH 7.4): 676.91
    Polar Surface Area: 60 Å2
    Polarizability: 32.7±0.5 10-24cm3
    Surface Tension: 43.0±7.0 dyne/cm
    Molar Volume: 240.0±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) =  3.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  477.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  202.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.36E-009  (Modified Grain method)
    Subcooled liquid VP: 1.01E-007 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):  5.186
       log Kow used: 3.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  223.57 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.09E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.154E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.71  (KowWin est)
  Log Kaw used:  -12.481  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.191
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3328
   Biowin2 (Non-Linear Model)     :   0.0157
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8184  (months      )
   Biowin4 (Primary Survey Model) :   3.2279  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0448
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7456
 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):  1.35E-005 Pa (1.01E-007 mm Hg)
  Log Koa (Koawin est  ): 16.191
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.223 
       Octanol/air (Koa) model:  3.81E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.889 
       Mackay model           :  0.947 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  88.9268 E-12 cm3/molecule-sec
      Half-Life =     0.120 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.443 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.918 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.399E+004
      Log Koc:  4.869 

 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 = 2.160 (BCF = 144.4)
       log Kow used: 3.71 (estimated)

 Volatilization from Water:
    Henry LC:  8.09E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.323E+011  hours   (5.513E+009 days)
    Half-Life from Model Lake : 1.444E+012  hours   (6.015E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              18.76  percent
    Total biodegradation:        0.23  percent
    Total sludge adsorption:    18.53  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       4.89e-007       2.89         1000       
   Water     8.87            1.44e+003    1000       
   Soil      89.8            2.88e+003    1000       
   Sediment  1.3             1.3e+004     0          
     Persistence Time: 2.87e+003 hr

    Click to predict properties on the Chemicalize site


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