ChemSpider 2D Image | 2-(3,4-Dimethoxyphenyl)-N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-4-quinolinecarboxamide | C29H26N4O4

2-(3,4-Dimethoxyphenyl)-N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-4-quinolinecarboxamide

  • Molecular FormulaC29H26N4O4
  • Average mass494.541 Da
  • Monoisotopic mass494.195404 Da
  • ChemSpider ID2720419

More details:

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

2-(3,4-Dimethoxyphenyl)-N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-4-chinolincarboxamid [German] [ACD/IUPAC Name]
2-(3,4-Diméthoxyphényl)-N-(1,5-diméthyl-3-oxo-2-phényl-2,3-dihydro-1H-pyrazol-4-yl)-4-quinoléinecarboxamide [French] [ACD/IUPAC Name]
2-(3,4-Dimethoxyphenyl)-N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-4-quinolinecarboxamide [ACD/IUPAC Name]
4-Quinolinecarboxamide, N-(2,3-dihydro-1,5-dimethyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-2-(3,4-dimethoxyphenyl)- [ACD/Index Name]
2-(3,4-dimethoxyphenyl)-N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)quinoline-4-carboxamide
2-(3,4-dimethoxyphenyl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)quinoline-4-carboxamide
2-(3,4-Dimethoxy-phenyl)-quinoline-4-carboxylic acid (1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-amide
352688-64-3 [RN]
AC1MQN6S
AGN-PC-0KV3PT
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/12163160 [DBID]
ZINC08431130 [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.701
    Molar Refractivity: 141.1±0.4 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 1.97
    ACD/LogD (pH 5.5): 2.39
    ACD/BCF (pH 5.5): 38.78
    ACD/KOC (pH 5.5): 476.43
    ACD/LogD (pH 7.4): 2.40
    ACD/BCF (pH 7.4): 38.94
    ACD/KOC (pH 7.4): 478.31
    Polar Surface Area: 84 Å2
    Polarizability: 55.9±0.5 10-24cm3
    Surface Tension: 68.7±5.0 dyne/cm
    Molar Volume: 364.5±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) =  3.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  750.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  329.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.6E-018  (Modified Grain method)
    Subcooled liquid VP: 7.29E-015 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):  1.115
       log Kow used: 3.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  388.93 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.97E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.517E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.33  (KowWin est)
  Log Kaw used:  -17.390  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.720
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1142
   Biowin2 (Non-Linear Model)     :   0.9931
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9578  (months      )
   Biowin4 (Primary Survey Model) :   3.4988  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1336
   Biowin6 (MITI Non-Linear Model):   0.0014
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7165
 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):  9.72E-013 Pa (7.29E-015 mm Hg)
  Log Koa (Koawin est  ): 20.720
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.09E+006 
       Octanol/air (Koa) model:  1.29E+008 
   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 =  75.1617 E-12 cm3/molecule-sec
      Half-Life =     0.142 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.708 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 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    :  5.08E+005
      Log Koc:  5.706 

 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 = 1.863 (BCF = 72.94)
       log Kow used: 3.33 (estimated)

 Volatilization from Water:
    Henry LC:  9.97E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.306E+016  hours   (5.441E+014 days)
    Half-Life from Model Lake : 1.425E+017  hours   (5.936E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               9.71  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.55  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       0.000164        2.99         1000       
   Water     9.57            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  0.537           1.3e+004     0          
     Persistence Time: 2.79e+003 hr

    Click to predict properties on the Chemicalize site


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