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Search term: MF = 'C_{24}H_{21}ClN_{4}O_{3}S'
ChemSpider 2D Image | 7-Chloro-N-[4-(ethylsulfamoyl)phenyl]-8-methyl-2-(4-pyridinyl)-4-quinolinecarboxamide | C24H21ClN4O3S

7-Chloro-N-[4-(ethylsulfamoyl)phenyl]-8-methyl-2-(4-pyridinyl)-4-quinolinecarboxamide

  • Molecular FormulaC24H21ClN4O3S
  • Average mass480.966 Da
  • Monoisotopic mass480.102295 Da
  • ChemSpider ID1660287

More details:

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

4-Quinolinecarboxamide, 7-chloro-N-[4-[(ethylamino)sulfonyl]phenyl]-8-methyl-2-(4-pyridinyl)- [ACD/Index Name]
7-Chlor-N-[4-(ethylsulfamoyl)phenyl]-8-methyl-2-(4-pyridinyl)-4-chinolincarboxamid [German] [ACD/IUPAC Name]
7-Chloro-N-[4-(éthylsulfamoyl)phényl]-8-méthyl-2-(4-pyridinyl)-4-quinoléinecarboxamide [French] [ACD/IUPAC Name]
7-Chloro-N-[4-(ethylsulfamoyl)phenyl]-8-methyl-2-(4-pyridinyl)-4-quinolinecarboxamide [ACD/IUPAC Name]
7-chloro-N-[4-(ethylsulfamoyl)phenyl]-8-methyl-2-(pyridin-4-yl)quinoline-4-carboxamide
7-chloro-N-[4-(ethylsulfamoyl)phenyl]-8-methyl-2-pyridin-4-ylquinoline-4-carboxamide
7-chloro-N-{4-[(ethylamino)sulfonyl]phenyl}-8-methyl-2-(4-pyridinyl)-4-quinolinecarboxamide
MFCD05999404

    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: 1.659
    Molar Refractivity: 128.9±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.35
    ACD/LogD (pH 5.5): 3.51
    ACD/BCF (pH 5.5): 272.04
    ACD/KOC (pH 5.5): 1924.39
    ACD/LogD (pH 7.4): 3.51
    ACD/BCF (pH 7.4): 271.41
    ACD/KOC (pH 7.4): 1919.90
    Polar Surface Area: 109 Å2
    Polarizability: 51.1±0.5 10-24cm3
    Surface Tension: 62.0±3.0 dyne/cm
    Molar Volume: 349.5±3.0 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) =  4.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  715.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  313.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.6E-017  (Modified Grain method)
    Subcooled liquid VP: 6.25E-014 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):  0.1011
       log Kow used: 4.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.11247 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.93E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.253E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.65  (KowWin est)
  Log Kaw used:  -18.922  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.572
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4464
   Biowin2 (Non-Linear Model)     :   0.0147
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5865  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1066  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4378
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9681
 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):  8.33E-012 Pa (6.25E-014 mm Hg)
  Log Koa (Koawin est  ): 23.572
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.6E+005 
       Octanol/air (Koa) model:  9.16E+010 
   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 =  18.7812 E-12 cm3/molecule-sec
      Half-Life =     0.570 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.834 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    :  1.051E+006
      Log Koc:  6.022 

 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 = 2.881 (BCF = 760.9)
       log Kow used: 4.65 (estimated)

 Volatilization from Water:
    Henry LC:  2.93E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.382E+017  hours   (1.826E+016 days)
    Half-Life from Model Lake : 4.781E+018  hours   (1.992E+017 days)

 Removal In Wastewater Treatment:
    Total removal:              63.62  percent
    Total biodegradation:        0.58  percent
    Total sludge adsorption:    63.05  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       1.6e-007        13.7         1000       
   Water     3.41            4.32e+003    1000       
   Soil      89.2            8.64e+003    1000       
   Sediment  7.42            3.89e+004    0          
     Persistence Time: 8.78e+003 hr

    Click to predict properties on the Chemicalize site


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