ChemSpider 2D Image | 4-Bromo-N-(8-quinolinyl)benzenesulfonamide | C15H11BrN2O2S

4-Bromo-N-(8-quinolinyl)benzenesulfonamide

  • Molecular FormulaC15H11BrN2O2S
  • Average mass363.229 Da
  • Monoisotopic mass361.972443 Da
  • ChemSpider ID1152137

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

4-Brom-N-(8-chinolinyl)benzolsulfonamid [German] [ACD/IUPAC Name]
4-Bromo-N-(8-quinoléinyl)benzènesulfonamide [French] [ACD/IUPAC Name]
4-Bromo-N-(8-quinolinyl)benzenesulfonamide [ACD/IUPAC Name]
4-bromo-N-(quinolin-8-yl)benzenesulfonamide
Benzenesulfonamide, 4-bromo-N-8-quinolinyl- [ACD/Index Name]
4-BROMO-N-(QUINOLIN-8-YL)BENZENE-1-SULFONAMIDE
4-bromo-N-8-quinolinylbenzenesulfonamide
4-bromo-N-quinolin-8-ylbenzenesulfonamide
864389-40-2 [RN]
AC1LQK2B
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC01227811 [DBID]

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

    Density: 1.6±0.1 g/cm3
    Boiling Point: 520.2±56.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 79.3±3.0 kJ/mol
    Flash Point: 268.4±31.8 °C
    Index of Refraction: 1.712
    Molar Refractivity: 87.0±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.62
    ACD/LogD (pH 5.5): 3.61
    ACD/BCF (pH 5.5): 327.77
    ACD/KOC (pH 5.5): 2194.36
    ACD/LogD (pH 7.4): 3.45
    ACD/BCF (pH 7.4): 223.17
    ACD/KOC (pH 7.4): 1494.04
    Polar Surface Area: 67 Å2
    Polarizability: 34.5±0.5 10-24cm3
    Surface Tension: 67.6±3.0 dyne/cm
    Molar Volume: 222.1±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) =  4.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  481.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  204.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.02E-009  (Modified Grain method)
    Subcooled liquid VP: 7.99E-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):  0.7817
       log Kow used: 4.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15.309 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.19E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.236E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.47  (KowWin est)
  Log Kaw used:  -9.313  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.783
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4643
   Biowin2 (Non-Linear Model)     :   0.0213
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2605  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1702  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1195
   Biowin6 (MITI Non-Linear Model):   0.0052
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1182
 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):  1.07E-005 Pa (7.99E-008 mm Hg)
  Log Koa (Koawin est  ): 13.783
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.282 
       Octanol/air (Koa) model:  14.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.91 
       Mackay model           :  0.957 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.2624 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.641 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.934 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.182E+005
      Log Koc:  5.073 

 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 = 2.743 (BCF = 553.6)
       log Kow used: 4.47 (estimated)

 Volatilization from Water:
    Henry LC:  1.19E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.377E+007  hours   (3.907E+006 days)
    Half-Life from Model Lake : 1.023E+009  hours   (4.262E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              54.44  percent
    Total biodegradation:        0.51  percent
    Total sludge adsorption:    53.93  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       0.00127         1.28         1000       
   Water     10.2            900          1000       
   Soil      82.6            1.8e+003     1000       
   Sediment  7.16            8.1e+003     0          
     Persistence Time: 1.95e+003 hr

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