ChemSpider 2D Image | 2-(3,4-Dimethylphenyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-4-quinolinecarboxamide | C23H22N4O

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

  • Molecular FormulaC23H22N4O
  • Average mass370.447 Da
  • Monoisotopic mass370.179352 Da
  • ChemSpider ID1031463

More details:






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

2-(3,4-Dimethylphenyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-4-chinolincarboxamid [German] [ACD/IUPAC Name]
2-(3,4-Diméthylphényl)-N-[(1-méthyl-1H-pyrazol-4-yl)méthyl]-4-quinoléinecarboxamide [French] [ACD/IUPAC Name]
2-(3,4-Dimethylphenyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-4-quinolinecarboxamide [ACD/IUPAC Name]
4-Quinolinecarboxamide, 2-(3,4-dimethylphenyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]- [ACD/Index Name]
[2-(3,4-dimethylphenyl)(4-quinolyl)]-N-[(1-methylpyrazol-4-yl)methyl]carboxamide
2-(3,4-dimethylphenyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]quinoline-4-carboxamide
2-(3,4-DIMETHYLPHENYL)-N-[(1-METHYLPYRAZOL-4-YL)METHYL]QUINOLINE-4-CARBOXAMIDE
2-(3,4-Dimethyl-phenyl)-quinoline-4-carboxylic acid (1-methyl-1H-pyrazol-4-ylmethyl)-amide
MFCD02244259

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

EU-0050116 [DBID]
ZINC01002995 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 618.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 91.7±3.0 kJ/mol
Flash Point: 327.7±31.5 °C
Index of Refraction: 1.645
Molar Refractivity: 111.8±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.73
ACD/LogD (pH 5.5): 4.13
ACD/BCF (pH 5.5): 810.94
ACD/KOC (pH 5.5): 4190.66
ACD/LogD (pH 7.4): 4.14
ACD/BCF (pH 7.4): 821.18
ACD/KOC (pH 7.4): 4243.62
Polar Surface Area: 60 Å2
Polarizability: 44.3±0.5 10-24cm3
Surface Tension: 45.3±7.0 dyne/cm
Molar Volume: 308.2±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) =  4.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  595.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  257.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.8E-013  (Modified Grain method)
    Subcooled liquid VP: 9.61E-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):  0.6262
       log Kow used: 4.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.0879 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.86E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.180E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.53  (KowWin est)
  Log Kaw used:  -14.552  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.082
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8907
   Biowin2 (Non-Linear Model)     :   0.8311
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1766  (months      )
   Biowin4 (Primary Survey Model) :   3.3816  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1535
   Biowin6 (MITI Non-Linear Model):   0.0038
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5165
 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):  1.28E-008 Pa (9.61E-011 mm Hg)
  Log Koa (Koawin est  ): 19.082
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  234 
       Octanol/air (Koa) model:  2.96E+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 = 118.0427 E-12 cm3/molecule-sec
      Half-Life =     0.091 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.087 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    :  3.286E+005
      Log Koc:  5.517 

 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 = 2.790 (BCF = 617.1)
       log Kow used: 4.53 (estimated)

 Volatilization from Water:
    Henry LC:  6.86E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.643E+013  hours   (6.845E+011 days)
    Half-Life from Model Lake : 1.792E+014  hours   (7.467E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              57.60  percent
    Total biodegradation:        0.53  percent
    Total sludge adsorption:    57.07  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       4.88e-006       2.17         1000       
   Water     7.61            1.44e+003    1000       
   Soil      84.3            2.88e+003    1000       
   Sediment  8.05            1.3e+004     0          
     Persistence Time: 3.11e+003 hr




                    

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