ChemSpider 2D Image | 2-Methyl-8-quinolinyl benzenesulfonate | C16H13NO3S

2-Methyl-8-quinolinyl benzenesulfonate

  • Molecular FormulaC16H13NO3S
  • Average mass299.344 Da
  • Monoisotopic mass299.061615 Da
  • ChemSpider ID1297823

More details:

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

2-Methyl-8-chinolinyl-benzolsulfonat [German] [ACD/IUPAC Name]
2-Methyl-8-quinolinyl benzenesulfonate [ACD/IUPAC Name]
8-Quinolinol, 2-methyl-, benzenesulfonate (ester) [ACD/Index Name]
Benzènesulfonate de 2-méthyl-8-quinoléinyle [French] [ACD/IUPAC Name]
(2-methylquinolin-8-yl) benzenesulfonate
213881-38-0 [RN]
2-methyl-8-quinolyl benzenesulfonate
2-methylquinolin-8-yl benzenesulfonate
AC1LUNUE
AGN-PC-0K76Q6
More...

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

AO-548/40890785 [DBID]
ZINC06101393 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 481.8±27.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 71.8±3.0 kJ/mol
    Flash Point: 245.2±23.7 °C
    Index of Refraction: 1.643
    Molar Refractivity: 82.0±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.23
    ACD/LogD (pH 5.5): 3.25
    ACD/BCF (pH 5.5): 174.94
    ACD/KOC (pH 5.5): 1402.55
    ACD/LogD (pH 7.4): 3.26
    ACD/BCF (pH 7.4): 175.16
    ACD/KOC (pH 7.4): 1404.28
    Polar Surface Area: 65 Å2
    Polarizability: 32.5±0.5 10-24cm3
    Surface Tension: 54.6±3.0 dyne/cm
    Molar Volume: 226.7±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) =  3.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  452.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  190.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.68E-009  (Modified Grain method)
    Subcooled liquid VP: 4.18E-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):  9.984
       log Kow used: 3.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.6436 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.20E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.030E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.62  (KowWin est)
  Log Kaw used:  -8.765  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.385
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7878
   Biowin2 (Non-Linear Model)     :   0.7566
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4848  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3522  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0548
   Biowin6 (MITI Non-Linear Model):   0.0099
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2718
 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):  5.57E-005 Pa (4.18E-007 mm Hg)
  Log Koa (Koawin est  ): 12.385
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0538 
       Octanol/air (Koa) model:  0.596 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.66 
       Mackay model           :  0.812 
       Octanol/air (Koa) model:  0.979 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  64.6470 E-12 cm3/molecule-sec
      Half-Life =     0.165 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.985 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.736 (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 = 2.089 (BCF = 122.8)
       log Kow used: 3.62 (estimated)

 Volatilization from Water:
    Henry LC:  4.2E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.412E+007  hours   (1.005E+006 days)
    Half-Life from Model Lake : 2.631E+008  hours   (1.096E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              16.06  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    15.85  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       0.00114         3.97         1000       
   Water     11.5            900          1000       
   Soil      87.4            1.8e+003     1000       
   Sediment  1.1             8.1e+003     0          
     Persistence Time: 1.84e+003 hr

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