ChemSpider 2D Image | N-(tert-butyl)-4-[5-(pyridin-2-ylamino)quinolin-3-yl]benzenesulfonamide | C24H24N4O2S

N-(tert-butyl)-4-[5-(pyridin-2-ylamino)quinolin-3-yl]benzenesulfonamide

  • Molecular FormulaC24H24N4O2S
  • Average mass432.538 Da
  • Monoisotopic mass432.161987 Da
  • ChemSpider ID20581223

More details:

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

Benzenesulfonamide, N-(1,1-dimethylethyl)-4-[5-(2-pyridinylamino)-3-quinolinyl]- [ACD/Index Name]
N-(2-Methyl-2-propanyl)-4-[5-(2-pyridinylamino)-3-chinolinyl]benzolsulfonamid [German] [ACD/IUPAC Name]
N-(2-Méthyl-2-propanyl)-4-[5-(2-pyridinylamino)-3-quinoléinyl]benzènesulfonamide [French] [ACD/IUPAC Name]
N-(2-Methyl-2-propanyl)-4-[5-(2-pyridinylamino)-3-quinolinyl]benzenesulfonamide [ACD/IUPAC Name]
N-(tert-butyl)-4-[5-(pyridin-2-ylamino)quinolin-3-yl]benzenesulfonamide
CHEMBL250409
N-tert-butyl-4-[5-(pyridin-2-ylamino)quinolin-3-yl]benzenesulfonamide
N-tert-butyl-4-{5-[(pyridin-2-yl)amino]quinolin-3-yl}benzene-1-sulfonamide

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

255 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 603.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 89.8±3.0 kJ/mol
Flash Point: 318.9±34.3 °C
Index of Refraction: 1.646
Molar Refractivity: 124.0±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.69
ACD/LogD (pH 5.5): 4.18
ACD/BCF (pH 5.5): 847.66
ACD/KOC (pH 5.5): 4129.48
ACD/LogD (pH 7.4): 4.26
ACD/BCF (pH 7.4): 1008.30
ACD/KOC (pH 7.4): 4912.06
Polar Surface Area: 92 Å2
Polarizability: 49.1±0.5 10-24cm3
Surface Tension: 56.6±3.0 dyne/cm
Molar Volume: 341.5±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) =  4.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  611.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  264.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.99E-014  (Modified Grain method)
    Subcooled liquid VP: 3.79E-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):  0.1347
       log Kow used: 4.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.57266 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.43E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.798E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.86  (KowWin est)
  Log Kaw used:  -15.654  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.514
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0306
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6821  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9431  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5902
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6142
 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):  5.05E-009 Pa (3.79E-011 mm Hg)
  Log Koa (Koawin est  ): 20.514
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  594 
       Octanol/air (Koa) model:  8.02E+007 
   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 = 172.4389 E-12 cm3/molecule-sec
      Half-Life =     0.062 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.744 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    :  4.409E+006
      Log Koc:  6.644 

 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 = 3.045 (BCF = 1110)
       log Kow used: 4.86 (estimated)

 Volatilization from Water:
    Henry LC:  5.43E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.242E+014  hours   (9.344E+012 days)
    Half-Life from Model Lake : 2.446E+015  hours   (1.019E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              72.78  percent
    Total biodegradation:        0.64  percent
    Total sludge adsorption:    72.13  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       3.47e-007       1.49         1000       
   Water     3.12            4.32e+003    1000       
   Soil      85.8            8.64e+003    1000       
   Sediment  11.1            3.89e+004    0          
     Persistence Time: 9.15e+003 hr

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