ChemSpider 2D Image | N-(6-methoxy-8-quinolyl)-4-toluenesulfonamide | C17H16N2O3S

N-(6-methoxy-8-quinolyl)-4-toluenesulfonamide

  • Molecular FormulaC17H16N2O3S
  • Average mass328.385 Da
  • Monoisotopic mass328.088165 Da
  • ChemSpider ID115530

More details:

Featured data source
The Merck Index Online

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

109628-27-5 [RN]
4-methyl-N-[6-(methyloxy)quinolin-8-yl]benzenesulfonamide
Benzenesulfonamide, N-(6-methoxy-8-quinolinyl)-4-methyl- [ACD/Index Name]
N-(6-Methoxy-8-chinolinyl)-4-methylbenzolsulfonamid [German] [ACD/IUPAC Name]
N-(6-Méthoxy-8-quinoléinyl)-4-méthylbenzènesulfonamide [French] [ACD/IUPAC Name]
N-(6-Methoxy-8-quinolinyl)-4-methylbenzenesulfonamide [ACD/IUPAC Name]
N-(6-methoxy-8-quinolyl)-4-toluenesulfonamide
N-(6-Methoxy-8-quinolyl)-p-toluenesulfonamide
N-(6-methoxyquinolin-8-yl)-4-methylbenzenesulfonamide
N-(6-Methoxy-quinolin-8-yl)-4-methyl-benzenesulfonamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

7SWW052N6R [DBID]
AG-690/36390045 [DBID]
BAS 00347815 [DBID]
MLS000062611 [DBID]
NSC120213 [DBID]
SMR000071147 [DBID]
UNII:7SWW052N6R [DBID]
UNII-7SWW052N6R [DBID]
ZINC00338359 [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: 518.8±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 79.1±3.0 kJ/mol
    Flash Point: 267.5±32.9 °C
    Index of Refraction: 1.654
    Molar Refractivity: 90.3±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.81
    ACD/LogD (pH 5.5): 3.71
    ACD/BCF (pH 5.5): 388.89
    ACD/KOC (pH 5.5): 2483.23
    ACD/LogD (pH 7.4): 3.64
    ACD/BCF (pH 7.4): 327.84
    ACD/KOC (pH 7.4): 2093.38
    Polar Surface Area: 77 Å2
    Polarizability: 35.8±0.5 10-24cm3
    Surface Tension: 59.2±3.0 dyne/cm
    Molar Volume: 246.2±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) =  4.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  486.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  206.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.42E-010  (Modified Grain method)
    Subcooled liquid VP: 6.14E-008 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):  2.121
       log Kow used: 4.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11.445 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.94E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.512E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.21  (KowWin est)
  Log Kaw used:  -10.101  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.311
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7778
   Biowin2 (Non-Linear Model)     :   0.7633
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3405  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3825  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0462
   Biowin6 (MITI Non-Linear Model):   0.0144
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2961
 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):  8.19E-006 Pa (6.14E-008 mm Hg)
  Log Koa (Koawin est  ): 14.311
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.366 
       Octanol/air (Koa) model:  50.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.93 
       Mackay model           :  0.967 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 202.0539 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.635 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.948 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.416E+004
      Log Koc:  4.925 

 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 = 2.542 (BCF = 348)
       log Kow used: 4.21 (estimated)

 Volatilization from Water:
    Henry LC:  1.94E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.469E+008  hours   (2.279E+007 days)
    Half-Life from Model Lake : 5.966E+009  hours   (2.486E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              40.46  percent
    Total biodegradation:        0.40  percent
    Total sludge adsorption:    40.06  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       0.000282        1.27         1000       
   Water     10.7            900          1000       
   Soil      85.2            1.8e+003     1000       
   Sediment  4.1             8.1e+003     0          
     Persistence Time: 1.91e+003 hr

    Click to predict properties on the Chemicalize site


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