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ChemSpider 2D Image | N-(5-Chloro-8-quinolinyl)benzenesulfonamide | C15H11ClN2O2S

N-(5-Chloro-8-quinolinyl)benzenesulfonamide

  • Molecular FormulaC15H11ClN2O2S
  • Average mass318.778 Da
  • Monoisotopic mass318.022980 Da
  • ChemSpider ID2832707

More details:

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

Benzenesulfonamide, N-(5-chloro-8-quinolinyl)- [ACD/Index Name]
N-(5-Chlor-8-chinolinyl)benzolsulfonamid [German] [ACD/IUPAC Name]
N-(5-Chloro-8-quinoléinyl)benzènesulfonamide [French] [ACD/IUPAC Name]
N-(5-Chloro-8-quinolinyl)benzenesulfonamide [ACD/IUPAC Name]

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

BIM-0006585.P001 [DBID]
CBMicro_006541 [DBID]
EU-0067092 [DBID]
ZINC00175208 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 508.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.9±3.0 kJ/mol
Flash Point: 261.4±32.9 °C
Index of Refraction: 1.699
Molar Refractivity: 84.1±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 5.11
ACD/LogD (pH 5.5): 3.44
ACD/BCF (pH 5.5): 243.16
ACD/KOC (pH 5.5): 1773.19
ACD/LogD (pH 7.4): 3.29
ACD/BCF (pH 7.4): 172.01
ACD/KOC (pH 7.4): 1254.33
Polar Surface Area: 67 Å2
Polarizability: 33.3±0.5 10-24cm3
Surface Tension: 66.9±3.0 dyne/cm
Molar Volume: 217.8±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) =  4.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  469.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  198.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.38E-009  (Modified Grain method)
    Subcooled liquid VP: 1.6E-007 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):  2.342
       log Kow used: 4.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  16.091 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.21E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.263E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.23  (KowWin est)
  Log Kaw used:  -9.044  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.274
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5415
   Biowin2 (Non-Linear Model)     :   0.1500
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3101  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2274  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1479
   Biowin6 (MITI Non-Linear Model):   0.0034
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3023
 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):  2.13E-005 Pa (1.6E-007 mm Hg)
  Log Koa (Koawin est  ): 13.274
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.141 
       Octanol/air (Koa) model:  4.61 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.836 
       Mackay model           :  0.918 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  31.8906 E-12 cm3/molecule-sec
      Half-Life =     0.335 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.025 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.877 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.207E+005
      Log Koc:  5.082 

 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 = 2.554 (BCF = 358.2)
       log Kow used: 4.23 (estimated)

 Volatilization from Water:
    Henry LC:  2.21E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.73E+007  hours   (1.971E+006 days)
    Half-Life from Model Lake :  5.16E+008  hours   (2.15E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              41.52  percent
    Total biodegradation:        0.41  percent
    Total sludge adsorption:    41.11  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       0.00129         8.05         1000       
   Water     10.6            900          1000       
   Soil      85.1            1.8e+003     1000       
   Sediment  4.28            8.1e+003     0          
     Persistence Time: 1.92e+003 hr

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