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Search term: MF = 'C_{22}H_{20}ClN_{5}O'
ChemSpider 2D Image | 6-Chloro-N-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]-2-(4-pyridinyl)-4-quinolinecarboxamide | C22H20ClN5O

6-Chloro-N-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]-2-(4-pyridinyl)-4-quinolinecarboxamide

  • Molecular FormulaC22H20ClN5O
  • Average mass405.880 Da
  • Monoisotopic mass405.135651 Da
  • ChemSpider ID12600633

More details:

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

4-Quinolinecarboxamide, 6-chloro-N-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]-2-(4-pyridinyl)- [ACD/Index Name]
6-Chlor-N-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]-2-(4-pyridinyl)-4-chinolincarboxamid [German] [ACD/IUPAC Name]
6-Chloro-N-[(1-éthyl-5-méthyl-1H-pyrazol-4-yl)méthyl]-2-(4-pyridinyl)-4-quinoléinecarboxamide [French] [ACD/IUPAC Name]
6-Chloro-N-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]-2-(4-pyridinyl)-4-quinolinecarboxamide [ACD/IUPAC Name]
(6-chloro-2-(4-pyridyl)(4-quinolyl))-N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]carboxamide
6-Chloro-2-pyridin-4-yl-quinoline-4-carboxylic acid (1-ethyl-5-methyl-1H-pyrazol-4-ylmethyl)-amide
6-chloro-N-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]-2-(pyridin-4-yl)quinoline-4-carboxamide
6-CHLORO-N-[(1-ETHYL-5-METHYLPYRAZOL-4-YL)METHYL]-2-(PYRIDIN-4-YL)QUINOLINE-4-CARBOXAMIDE
MFCD04059879

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

Density: 1.3±0.1 g/cm3
Boiling Point: 650.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 95.8±3.0 kJ/mol
Flash Point: 347.1±31.5 °C
Index of Refraction: 1.672
Molar Refractivity: 115.0±0.5 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.06
ACD/LogD (pH 5.5): 3.06
ACD/BCF (pH 5.5): 125.18
ACD/KOC (pH 5.5): 1103.86
ACD/LogD (pH 7.4): 3.06
ACD/BCF (pH 7.4): 125.27
ACD/KOC (pH 7.4): 1104.71
Polar Surface Area: 73 Å2
Polarizability: 45.6±0.5 10-24cm3
Surface Tension: 50.2±7.0 dyne/cm
Molar Volume: 307.0±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) =  3.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  619.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  268.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.75E-014  (Modified Grain method)
    Subcooled liquid VP: 2.25E-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):  1.233
       log Kow used: 3.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.2701 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.00E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.057E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.93  (KowWin est)
  Log Kaw used:  -17.485  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.415
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4821
   Biowin2 (Non-Linear Model)     :   0.0415
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7524  (months      )
   Biowin4 (Primary Survey Model) :   3.2150  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2865
   Biowin6 (MITI Non-Linear Model):   0.0007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7846
 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):  3E-009 Pa (2.25E-011 mm Hg)
  Log Koa (Koawin est  ): 21.415
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1E+003 
       Octanol/air (Koa) model:  6.38E+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 = 124.4984 E-12 cm3/molecule-sec
      Half-Life =     0.086 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.031 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    :  6.481E+005
      Log Koc:  5.812 

 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 = 2.328 (BCF = 212.9)
       log Kow used: 3.93 (estimated)

 Volatilization from Water:
    Henry LC:  8E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.474E+016  hours   (6.144E+014 days)
    Half-Life from Model Lake : 1.608E+017  hours   (6.702E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              26.97  percent
    Total biodegradation:        0.30  percent
    Total sludge adsorption:    26.68  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       2.77e-008       2.06         1000       
   Water     8.58            1.44e+003    1000       
   Soil      89.3            2.88e+003    1000       
   Sediment  2.17            1.3e+004     0          
     Persistence Time: 2.91e+003 hr

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