ChemSpider 2D Image | 8-Quinolinyl 2,5-dichlorobenzenesulfonate | C15H9Cl2NO3S

8-Quinolinyl 2,5-dichlorobenzenesulfonate

  • Molecular FormulaC15H9Cl2NO3S
  • Average mass354.208 Da
  • Monoisotopic mass352.968018 Da
  • ChemSpider ID1484261

More details:

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

2,5-Dichlorobenzènesulfonate de 8-quinoléinyle [French] [ACD/IUPAC Name]
8-Chinolinyl-2,5-dichlorbenzolsulfonat [German] [ACD/IUPAC Name]
8-Quinolinyl 2,5-dichlorobenzenesulfonate [ACD/IUPAC Name]
Benzenesulfonic acid, 2,5-dichloro-, 8-quinolinyl ester [ACD/Index Name]
quinolin-8-yl 2,5-dichlorobenzenesulfonate
432021-47-1 [RN]
AC1LYXYU
AGN-PC-0KAG6S
c15h9cl2no3s
CTK1C8146
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-918/41144984 [DBID]
ZINC02320886 [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: 536.8±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 78.3±3.0 kJ/mol
    Flash Point: 278.4±30.1 °C
    Index of Refraction: 1.665
    Molar Refractivity: 87.0±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.01
    ACD/LogD (pH 5.5): 4.24
    ACD/BCF (pH 5.5): 988.23
    ACD/KOC (pH 5.5): 4845.17
    ACD/LogD (pH 7.4): 4.24
    ACD/BCF (pH 7.4): 988.31
    ACD/KOC (pH 7.4): 4845.58
    Polar Surface Area: 65 Å2
    Polarizability: 34.5±0.5 10-24cm3
    Surface Tension: 60.0±3.0 dyne/cm
    Molar Volume: 234.3±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) =  4.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  478.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  202.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.26E-009  (Modified Grain method)
    Subcooled liquid VP: 9.48E-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):  1.095
       log Kow used: 4.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.92514 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.09E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.363E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.36  (KowWin est)
  Log Kaw used:  -9.068  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.428
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2141
   Biowin2 (Non-Linear Model)     :   0.0023
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0032  (months      )
   Biowin4 (Primary Survey Model) :   3.0060  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2553
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8273
 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):  1.26E-005 Pa (9.48E-008 mm Hg)
  Log Koa (Koawin est  ): 13.428
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.237 
       Octanol/air (Koa) model:  6.58 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.896 
       Mackay model           :  0.95 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 128.0173 E-12 cm3/molecule-sec
      Half-Life =     0.084 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.003 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.923 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.955E+005
      Log Koc:  5.291 

 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 = 2.660 (BCF = 457.5)
       log Kow used: 4.36 (estimated)

 Volatilization from Water:
    Henry LC:  2.09E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.272E+007  hours   (2.197E+006 days)
    Half-Life from Model Lake : 5.752E+008  hours   (2.396E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              48.51  percent
    Total biodegradation:        0.46  percent
    Total sludge adsorption:    48.05  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       0.00124         2.01         1000       
   Water     8.06            1.44e+003    1000       
   Soil      86.2            2.88e+003    1000       
   Sediment  5.73            1.3e+004     0          
     Persistence Time: 2.98e+003 hr

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