ChemSpider 2D Image | MFCD00419508 | C16H15NO3S

MFCD00419508

  • Molecular FormulaC16H15NO3S
  • Average mass301.360 Da
  • Monoisotopic mass301.077271 Da
  • ChemSpider ID247892

More details:

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

1-[(4-Methylphenyl)sulfonyl]-2,3-dihydro-4(1H)-chinolinon [German] [ACD/IUPAC Name]
1-[(4-Méthylphényl)sulfonyl]-2,3-dihydro-4(1H)-quinoléinone [French] [ACD/IUPAC Name]
1-[(4-Methylphenyl)sulfonyl]-2,3-dihydro-4(1H)-quinolinone [ACD/IUPAC Name]
14278-37-6 [RN]
1-tosyl-2,3-dihydroquinolin-4(1H)-one
4(1H)-Quinolinone, 2,3-dihydro-1-[(4-methylphenyl)sulfonyl]- [ACD/Index Name]
4(1H)-Quinolone, 2,3-dihydro-1-(p-tolylsulfonyl)-
MFCD00419508
[14278-37-6] [RN]
1-(4-methylbenzenesulfonyl)-1,2,3,4-tetrahydroquinolin-4-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC134276 [DBID]
TimTec1_000117 [DBID]
ZINC00054873 [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: 478.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.3±3.0 kJ/mol
Flash Point: 243.2±31.5 °C
Index of Refraction: 1.629
Molar Refractivity: 80.7±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.12
ACD/LogD (pH 5.5): 2.77
ACD/BCF (pH 5.5): 74.44
ACD/KOC (pH 5.5): 761.13
ACD/LogD (pH 7.4): 2.77
ACD/BCF (pH 7.4): 74.44
ACD/KOC (pH 7.4): 761.13
Polar Surface Area: 63 Å2
Polarizability: 32.0±0.5 10-24cm3
Surface Tension: 53.8±3.0 dyne/cm
Molar Volume: 227.4±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) =  3.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  451.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  190.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.17E-009  (Modified Grain method)
    Subcooled liquid VP: 4.4E-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):  18.51
       log Kow used: 3.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.4094 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.23E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.750E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.29  (KowWin est)
  Log Kaw used:  -6.762  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.052
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6656
   Biowin2 (Non-Linear Model)     :   0.2411
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4359  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3222  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0800
   Biowin6 (MITI Non-Linear Model):   0.0266
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9310
 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):  5.87E-005 Pa (4.4E-007 mm Hg)
  Log Koa (Koawin est  ): 10.052
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0511 
       Octanol/air (Koa) model:  0.00277 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.649 
       Mackay model           :  0.804 
       Octanol/air (Koa) model:  0.181 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  47.2809 E-12 cm3/molecule-sec
      Half-Life =     0.226 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.715 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.726 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  777.4
      Log Koc:  2.891 

 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 = 0.997 (BCF = 9.933)
       log Kow used: 3.29 (estimated)

 Volatilization from Water:
    Henry LC:  4.23E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.403E+005  hours   (1.001E+004 days)
    Half-Life from Model Lake : 2.621E+006  hours   (1.092E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               9.07  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.91  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       0.0695          5.43         1000       
   Water     14              900          1000       
   Soil      85.3            1.8e+003     1000       
   Sediment  0.618           8.1e+003     0          
     Persistence Time: 1.49e+003 hr

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