ChemSpider 2D Image | 4-Chlorophenyl 8-quinolinesulfonate | C15H10ClNO3S

4-Chlorophenyl 8-quinolinesulfonate

  • Molecular FormulaC15H10ClNO3S
  • Average mass319.763 Da
  • Monoisotopic mass319.006989 Da
  • ChemSpider ID194803

More details:

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

4-Chlorophenyl 8-quinolinesulfonate [ACD/IUPAC Name]
4-chlorophenyl quinoline-8-sulfonate
4-Chlorphenyl-8-chinolinsulfonat [German] [ACD/IUPAC Name]
5409-91-6 [RN]
8-Quinoléinesulfonate de 4-chlorophényle [French] [ACD/IUPAC Name]
8-Quinolinesulfonic acid, 4-chlorophenyl ester [ACD/Index Name]
(4-chlorophenyl) quinoline-8-sulfonate
62022-85-9 [RN]
AC1L5D4N
AC1Q3SLL
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC12544 [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: 508.9±46.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 75.0±3.0 kJ/mol
    Flash Point: 261.5±29.0 °C
    Index of Refraction: 1.661
    Molar Refractivity: 82.2±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.86
    ACD/LogD (pH 5.5): 3.64
    ACD/BCF (pH 5.5): 341.63
    ACD/KOC (pH 5.5): 2265.22
    ACD/LogD (pH 7.4): 3.64
    ACD/BCF (pH 7.4): 341.65
    ACD/KOC (pH 7.4): 2265.41
    Polar Surface Area: 65 Å2
    Polarizability: 32.6±0.5 10-24cm3
    Surface Tension: 58.5±3.0 dyne/cm
    Molar Volume: 222.4±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) =  3.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  459.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  193.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.68E-009  (Modified Grain method)
    Subcooled liquid VP: 2.78E-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):  6.256
       log Kow used: 3.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.1084 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.82E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.147E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.72  (KowWin est)
  Log Kaw used:  -8.938  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.658
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4129
   Biowin2 (Non-Linear Model)     :   0.0280
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2859  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2211  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1508
   Biowin6 (MITI Non-Linear Model):   0.0033
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5205
 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):  3.71E-005 Pa (2.78E-007 mm Hg)
  Log Koa (Koawin est  ): 12.658
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0809 
       Octanol/air (Koa) model:  1.12 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.745 
       Mackay model           :  0.866 
       Octanol/air (Koa) model:  0.989 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.7586 E-12 cm3/molecule-sec
      Half-Life =     1.221 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.654 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.806 (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 = 2.164 (BCF = 145.9)
       log Kow used: 3.72 (estimated)

 Volatilization from Water:
    Henry LC:  2.82E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.713E+007  hours   (1.547E+006 days)
    Half-Life from Model Lake :  4.05E+008  hours   (1.688E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              19.08  percent
    Total biodegradation:        0.23  percent
    Total sludge adsorption:    18.85  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       0.00105         29.3         1000       
   Water     11.3            900          1000       
   Soil      87.3            1.8e+003     1000       
   Sediment  1.38            8.1e+003     0          
     Persistence Time: 1.86e+003 hr

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