ChemSpider 2D Image | N-(1,5-Dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-2-hydroxy-N-isopropylquinoline-4-carboxamide | C24H24N4O3

N-(1,5-Dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-2-hydroxy-N-isopropylquinoline-4-carboxamide

  • Molecular FormulaC24H24N4O3
  • Average mass416.472 Da
  • Monoisotopic mass416.184845 Da
  • ChemSpider ID573863

More details:

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

4-Quinolinecarboxamide, N-(2,3-dihydro-1,5-dimethyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-1,2-dihydro-N-(1-methylethyl)-2-oxo- [ACD/Index Name]
N-(1,5-Dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-2-hydroxy-N-isopropylquinoline-4-carboxamide
N-(1,5-Dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-N-isopropyl-2-oxo-1,2-dihydro-4-chinolincarboxamid [German] [ACD/IUPAC Name]
N-(1,5-Diméthyl-3-oxo-2-phényl-2,3-dihydro-1H-pyrazol-4-yl)-N-isopropyl-2-oxo-1,2-dihydro-4-quinoléinecarboxamide [French] [ACD/IUPAC Name]
N-(1,5-Dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-N-isopropyl-2-oxo-1,2-dihydro-4-quinolinecarboxamide [ACD/IUPAC Name]
2-Oxo-1,2-dihydro-quinoline-4-carboxylic acid (1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-isopropyl-amide
370853-87-5 [RN]
N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-2-oxo-N-(propan-2-yl)-1,2-dihydroquinoline-4-carboxamide
N-(1,5-DIMETHYL-3-OXO-2-PHENYLPYRAZOL-4-YL)-2-HYDROXY-N-PROPAN-2-YLQUINOLINE-4-CARBOXAMIDE
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-oxo-N-propan-2-yl-1H-quinoline-4-carboxamide

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

BIM-0022873.P001 [DBID]
CBMicro_022812 [DBID]
MLS000079723 [DBID]
SMR000057883 [DBID]
ZINC01246536 [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.679
    Molar Refractivity: 117.7±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.76
    ACD/LogD (pH 5.5): 1.44
    ACD/BCF (pH 5.5): 7.34
    ACD/KOC (pH 5.5): 144.88
    ACD/LogD (pH 7.4): 1.44
    ACD/BCF (pH 7.4): 7.34
    ACD/KOC (pH 7.4): 144.91
    Polar Surface Area: 73 Å2
    Polarizability: 46.7±0.5 10-24cm3
    Surface Tension: 64.0±5.0 dyne/cm
    Molar Volume: 311.9±5.0 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) =  2.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  661.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  288.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.09E-015  (Modified Grain method)
    Subcooled liquid VP: 1.74E-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):  15.86
       log Kow used: 2.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3947.3 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Hydrazines
       Acrylamides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.21E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.221E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.56  (KowWin est)
  Log Kaw used:  -16.882  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.442
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0977
   Biowin2 (Non-Linear Model)     :   0.9863
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1924  (months      )
   Biowin4 (Primary Survey Model) :   3.6626  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2425
   Biowin6 (MITI Non-Linear Model):   0.0013
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4980
 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):  2.32E-010 Pa (1.74E-012 mm Hg)
  Log Koa (Koawin est  ): 19.442
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.29E+004 
       Octanol/air (Koa) model:  6.79E+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 = 101.7163 E-12 cm3/molecule-sec
      Half-Life =     0.105 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.262 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     3.237500 E-17 cm3/molecule-sec
      Half-Life =     0.354 Days (at 7E11 mol/cm3)
      Half-Life =      8.495 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    :  3.986E+005
      Log Koc:  5.601 

 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 = 1.268 (BCF = 18.55)
       log Kow used: 2.56 (estimated)

 Volatilization from Water:
    Henry LC:  3.21E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.722E+015  hours   (1.551E+014 days)
    Half-Life from Model Lake : 4.061E+016  hours   (1.692E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               3.28  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.17  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       1.95e-006       1.95         1000       
   Water     14              1.44e+003    1000       
   Soil      85.9            2.88e+003    1000       
   Sediment  0.135           1.3e+004     0          
     Persistence Time: 2.42e+003 hr

    Click to predict properties on the Chemicalize site


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