ChemSpider 2D Image | 8-Quinolinesulfonamide | C9H8N2O2S

8-Quinolinesulfonamide

  • Molecular FormulaC9H8N2O2S
  • Average mass208.237 Da
  • Monoisotopic mass208.030655 Da
  • ChemSpider ID85249

More details:






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

8-Quinolinesulphonamide
35203-91-9 [RN]
8-Chinolinsulfonamid [German] [ACD/IUPAC Name]
8-Quinoléinesulfonamide [French] [ACD/IUPAC Name]
8-Quinolinesulfonamide [ACD/Index Name] [ACD/IUPAC Name]
8-SULFONAMIDOQUINOLINE
Quinoline-8-sulfonamide
[35203-91-9] [RN]
36254-34-9 [RN]
8-quinoline-sulfonamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00926056 [DBID]
CCRIS 7819 [DBID]
MFCD01191906 [DBID]
MLS000070229 [DBID]
NSC67458 [DBID]
SMR000009729 [DBID]
ZINC00275697 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 442.1±37.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 69.9±3.0 kJ/mol
    Flash Point: 221.2±26.5 °C
    Index of Refraction: 1.672
    Molar Refractivity: 54.5±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 0.36
    ACD/LogD (pH 5.5): 0.63
    ACD/BCF (pH 5.5): 1.77
    ACD/KOC (pH 5.5): 52.30
    ACD/LogD (pH 7.4): 0.63
    ACD/BCF (pH 7.4): 1.76
    ACD/KOC (pH 7.4): 52.04
    Polar Surface Area: 81 Å2
    Polarizability: 21.6±0.5 10-24cm3
    Surface Tension: 64.8±3.0 dyne/cm
    Molar Volume: 145.7±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) =  0.52
        Log Kow (Exper. database match) =  0.42
           Exper. Ref:  Hansch,C et al. (1995)
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  375.80  (Adapted Stein & Brown method)
        Melting Pt (deg C):  143.51  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  2.02E-006  (Modified Grain method)
        Subcooled liquid VP: 3.2E-005 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):  1.737e+004
           log Kow used: 0.42 (expkow database)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  42027 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   5.39E-011  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  3.186E-011 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  0.42  (exp database)
      Log Kaw used:  -8.657  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  9.077
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.6484
       Biowin2 (Non-Linear Model)     :   0.5129
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.7390  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.5473  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.1419
       Biowin6 (MITI Non-Linear Model):   0.0592
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.2635
     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):  0.00427 Pa (3.2E-005 mm Hg)
      Log Koa (Koawin est  ): 9.077
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.000703 
           Octanol/air (Koa) model:  0.000293 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.0248 
           Mackay model           :  0.0533 
           Octanol/air (Koa) model:  0.0229 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =   2.4800 E-12 cm3/molecule-sec
          Half-Life =     4.313 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =    51.754 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.039 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  1685
          Log Koc:  3.227 
    
     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 = 0.500 (BCF = 3.162)
           log Kow used: 0.42 (expkow database)
    
     Volatilization from Water:
        Henry LC:  5.39E-011 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.567E+007  hours   (6.531E+005 days)
        Half-Life from Model Lake :  1.71E+008  hours   (7.125E+006 days)
    
     Removal In Wastewater Treatment:
        Total removal:               1.86  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.76  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       0.00076         104          1000       
       Water     44.7            900          1000       
       Soil      55.2            1.8e+003     1000       
       Sediment  0.0881          8.1e+003     0          
         Persistence Time: 996 hr
    
    
    
    
                        

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