ChemSpider 2D Image | 2-(3,4-Dimethylphenyl)-N-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-4-quinolinecarboxamide | C24H24N4O

2-(3,4-Dimethylphenyl)-N-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-4-quinolinecarboxamide

  • Molecular FormulaC24H24N4O
  • Average mass384.474 Da
  • Monoisotopic mass384.195007 Da
  • ChemSpider ID3404148

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

2-(3,4-Dimethylphenyl)-N-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-4-chinolincarboxamid [German] [ACD/IUPAC Name]
2-(3,4-Diméthylphényl)-N-[(1,3-diméthyl-1H-pyrazol-4-yl)méthyl]-4-quinoléinecarboxamide [French] [ACD/IUPAC Name]
2-(3,4-Dimethylphenyl)-N-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-4-quinolinecarboxamide [ACD/IUPAC Name]
4-Quinolinecarboxamide, 2-(3,4-dimethylphenyl)-N-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]- [ACD/Index Name]
[2-(3,4-dimethylphenyl)(4-quinolyl)]-N-[(1,3-dimethylpyrazol-4-yl)methyl]carboxamide
2-(3,4-dimethylphenyl)-N-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]quinoline-4-carboxamide
2-(3,4-dimethylphenyl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]quinoline-4-carboxamide
2-(3,4-Dimethyl-phenyl)-quinoline-4-carboxylic acid (1,3-dimethyl-1H-pyrazol-4-ylmethyl)-amide
525577-91-7 [RN]
AC1N5E3F
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/41021269 [DBID]
ZINC04651272 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 623.7±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 92.4±3.0 kJ/mol
    Flash Point: 331.0±31.5 °C
    Index of Refraction: 1.638
    Molar Refractivity: 116.2±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.19
    ACD/LogD (pH 5.5): 4.42
    ACD/BCF (pH 5.5): 1339.20
    ACD/KOC (pH 5.5): 6000.35
    ACD/LogD (pH 7.4): 4.42
    ACD/BCF (pH 7.4): 1356.65
    ACD/KOC (pH 7.4): 6078.52
    Polar Surface Area: 60 Å2
    Polarizability: 46.1±0.5 10-24cm3
    Surface Tension: 43.6±7.0 dyne/cm
    Molar Volume: 323.4±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) =  5.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  607.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  262.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.19E-013  (Modified Grain method)
    Subcooled liquid VP: 4.78E-011 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):  0.1751
       log Kow used: 5.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.8135 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.57E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.438E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.08  (KowWin est)
  Log Kaw used:  -14.509  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.589
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9387
   Biowin2 (Non-Linear Model)     :   0.8778
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0707  (months      )
   Biowin4 (Primary Survey Model) :   3.2929  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1620
   Biowin6 (MITI Non-Linear Model):   0.0030
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7929
 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):  6.37E-009 Pa (4.78E-011 mm Hg)
  Log Koa (Koawin est  ): 19.589
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  471 
       Octanol/air (Koa) model:  9.53E+006 
   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 = 138.3827 E-12 cm3/molecule-sec
      Half-Life =     0.077 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.928 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  5.432E+005
      Log Koc:  5.735 

 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 = 3.212 (BCF = 1628)
       log Kow used: 5.08 (estimated)

 Volatilization from Water:
    Henry LC:  7.57E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.517E+013  hours   (6.319E+011 days)
    Half-Life from Model Lake : 1.654E+014  hours   (6.893E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              80.08  percent
    Total biodegradation:        0.69  percent
    Total sludge adsorption:    79.39  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       9.67e-006       1.85         1000       
   Water     5.84            1.44e+003    1000       
   Soil      73              2.88e+003    1000       
   Sediment  21.2            1.3e+004     0          
     Persistence Time: 3.6e+003 hr

    Click to predict properties on the Chemicalize site


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