ChemSpider 2D Image | N-(4-Ethoxyphenyl)-6-fluoro-3-[(4-methylphenyl)sulfonyl]-4-quinolinamine | C24H21FN2O3S

N-(4-Ethoxyphenyl)-6-fluoro-3-[(4-methylphenyl)sulfonyl]-4-quinolinamine

  • Molecular FormulaC24H21FN2O3S
  • Average mass436.499 Da
  • Monoisotopic mass436.125702 Da
  • ChemSpider ID13141156

More details:

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

4-Quinolinamine, N-(4-ethoxyphenyl)-6-fluoro-3-[(4-methylphenyl)sulfonyl]- [ACD/Index Name]
N-(4-Ethoxyphenyl)-6-fluor-3-[(4-methylphenyl)sulfonyl]-4-chinolinamin [German] [ACD/IUPAC Name]
N-(4-Éthoxyphényl)-6-fluoro-3-[(4-méthylphényl)sulfonyl]-4-quinoléinamine [French] [ACD/IUPAC Name]
N-(4-Ethoxyphenyl)-6-fluoro-3-[(4-methylphenyl)sulfonyl]-4-quinolinamine [ACD/IUPAC Name]
4-[(4-ethoxyphenyl)amino]-6-fluoro-3-[(4-methylphenyl)sulfonyl]quinoline
893784-56-0 [RN]
N-(4-ETHOXYPHENYL)-6-FLUORO-3-(4-METHYLBENZENESULFONYL)QUINOLIN-4-AMINE
N-(4-ethoxyphenyl)-6-fluoro-3-tosylquinolin-4-amine

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

Density: 1.3±0.1 g/cm3
Boiling Point: 604.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 89.9±3.0 kJ/mol
Flash Point: 319.2±31.5 °C
Index of Refraction: 1.640
Molar Refractivity: 119.7±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 6.32
ACD/LogD (pH 5.5): 6.01
ACD/BCF (pH 5.5): 21525.96
ACD/KOC (pH 5.5): 43710.46
ACD/LogD (pH 7.4): 6.02
ACD/BCF (pH 7.4): 21966.95
ACD/KOC (pH 7.4): 44605.93
Polar Surface Area: 77 Å2
Polarizability: 47.5±0.5 10-24cm3
Surface Tension: 54.4±3.0 dyne/cm
Molar Volume: 332.2±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) =  5.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  579.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  249.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.27E-013  (Modified Grain method)
    Subcooled liquid VP: 2.56E-010 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):  0.04659
       log Kow used: 5.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.040665 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.28E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.143E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.37  (KowWin est)
  Log Kaw used:  -13.590  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.960
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3174
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5597  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1316  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3416
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8342
 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):  3.41E-008 Pa (2.56E-010 mm Hg)
  Log Koa (Koawin est  ): 18.960
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  87.9 
       Octanol/air (Koa) model:  2.24E+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 = 152.0635 E-12 cm3/molecule-sec
      Half-Life =     0.070 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.844 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    :  1.319E+006
      Log Koc:  6.120 

 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 = 3.438 (BCF = 2744)
       log Kow used: 5.37 (estimated)

 Volatilization from Water:
    Henry LC:  6.28E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.948E+012  hours   (8.116E+010 days)
    Half-Life from Model Lake : 2.125E+013  hours   (8.854E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              86.41  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    85.67  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       4.7e-006        1.69         1000       
   Water     2.22            4.32e+003    1000       
   Soil      74.1            8.64e+003    1000       
   Sediment  23.6            3.89e+004    0          
     Persistence Time: 1.06e+004 hr

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