ChemSpider 2D Image | 2-(3,4-Dimethoxyphenyl)-N-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-4-quinolinecarboxamide | C24H24N4O3

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

  • Molecular FormulaC24H24N4O3
  • Average mass416.472 Da
  • Monoisotopic mass416.184845 Da
  • ChemSpider ID861294

More details:

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

2-(3,4-Dimethoxyphenyl)-N-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-4-chinolincarboxamid [German] [ACD/IUPAC Name]
2-(3,4-Diméthoxyphényl)-N-[(1,3-diméthyl-1H-pyrazol-4-yl)méthyl]-4-quinoléinecarboxamide [French] [ACD/IUPAC Name]
2-(3,4-Dimethoxyphenyl)-N-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-4-quinolinecarboxamide [ACD/IUPAC Name]
4-Quinolinecarboxamide, 2-(3,4-dimethoxyphenyl)-N-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]- [ACD/Index Name]
[2-(3,4-dimethoxyphenyl)(4-quinolyl)]-N-[(1,3-dimethylpyrazol-4-yl)methyl]carboxamide
2-(3,4-dimethoxyphenyl)-N-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]quinoline-4-carboxamide
2-(3,4-DIMETHOXYPHENYL)-N-[(1,3-DIMETHYLPYRAZOL-4-YL)METHYL]QUINOLINE-4-CARBOXAMIDE
2-(3,4-Dimethoxy-phenyl)-quinoline-4-carboxylic acid (1,3-dimethyl-1H-pyrazol-4-ylmethyl)-amide
MFCD02244411

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

AK-968/41021310 [DBID]
EU-0016720 [DBID]
MLS000683731 [DBID]
SMR000272337 [DBID]
ZINC00648595 [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: 644.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 95.1±3.0 kJ/mol
Flash Point: 343.5±31.5 °C
Index of Refraction: 1.625
Molar Refractivity: 119.0±0.5 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.76
ACD/LogD (pH 5.5): 2.96
ACD/BCF (pH 5.5): 105.00
ACD/KOC (pH 5.5): 970.79
ACD/LogD (pH 7.4): 2.97
ACD/BCF (pH 7.4): 106.04
ACD/KOC (pH 7.4): 980.47
Polar Surface Area: 78 Å2
Polarizability: 47.2±0.5 10-24cm3
Surface Tension: 44.6±7.0 dyne/cm
Molar Volume: 336.3±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) =  3.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  631.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  273.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.02E-014  (Modified Grain method)
    Subcooled liquid VP: 1.11E-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):  1.919
       log Kow used: 3.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.5841 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.17E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.768E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.63  (KowWin est)
  Log Kaw used:  -17.052  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.682
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0779
   Biowin2 (Non-Linear Model)     :   0.9923
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0335  (months      )
   Biowin4 (Primary Survey Model) :   3.5380  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0512
   Biowin6 (MITI Non-Linear Model):   0.0095
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8525
 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):  1.48E-009 Pa (1.11E-011 mm Hg)
  Log Koa (Koawin est  ): 20.682
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.03E+003 
       Octanol/air (Koa) model:  1.18E+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 = 161.2443 E-12 cm3/molecule-sec
      Half-Life =     0.066 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.796 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    :  1.049E+005
      Log Koc:  5.021 

 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 = 2.096 (BCF = 124.6)
       log Kow used: 3.63 (estimated)

 Volatilization from Water:
    Henry LC:  2.17E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.506E+015  hours   (2.294E+014 days)
    Half-Life from Model Lake : 6.007E+016  hours   (2.503E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              16.34  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    16.13  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       1.59e-007       1.59         1000       
   Water     8.98            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  1.07            1.3e+004     0          
     Persistence Time: 2.85e+003 hr

Click to predict properties on the Chemicalize site


Advertisement