ChemSpider 2D Image | 6,7-Difluoro-1-(4-fluorobenzyl)-3-[(4-methylphenyl)sulfonyl]-4(1H)-quinolinone | C23H16F3NO3S

6,7-Difluoro-1-(4-fluorobenzyl)-3-[(4-methylphenyl)sulfonyl]-4(1H)-quinolinone

  • Molecular FormulaC23H16F3NO3S
  • Average mass443.438 Da
  • Monoisotopic mass443.080292 Da
  • ChemSpider ID13139896

More details:

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

4(1H)-Quinolinone, 6,7-difluoro-1-[(4-fluorophenyl)methyl]-3-[(4-methylphenyl)sulfonyl]- [ACD/Index Name]
6,7-Difluor-1-(4-fluorbenzyl)-3-[(4-methylphenyl)sulfonyl]-4(1H)-chinolinon [German] [ACD/IUPAC Name]
6,7-Difluoro-1-(4-fluorobenzyl)-3-[(4-méthylphényl)sulfonyl]-4(1H)-quinoléinone [French] [ACD/IUPAC Name]
6,7-Difluoro-1-(4-fluorobenzyl)-3-[(4-methylphenyl)sulfonyl]-4(1H)-quinolinone [ACD/IUPAC Name]
6,7-Difluoro-1-(4-fluoro-benzyl)-3-(toluene-4-sulfonyl)-1H-quinolin-4-one
6,7-difluoro-1-(4-fluorobenzyl)-3-[(4-methylphenyl)sulfonyl]quinolin-4(1H)-one
6,7-difluoro-1-(4-fluorobenzyl)-3-tosylquinolin-4(1H)-one
6,7-difluoro-1-[(4-fluorophenyl)methyl]-3-(4-methylbenzenesulfonyl)-1,4-dihydroquinolin-4-one
899213-89-9 [RN]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 621.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 92.0±3.0 kJ/mol
Flash Point: 329.5±31.5 °C
Index of Refraction: 1.630
Molar Refractivity: 110.1±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.36
ACD/LogD (pH 5.5): 4.47
ACD/BCF (pH 5.5): 1466.84
ACD/KOC (pH 5.5): 6428.29
ACD/LogD (pH 7.4): 4.47
ACD/BCF (pH 7.4): 1466.84
ACD/KOC (pH 7.4): 6428.29
Polar Surface Area: 63 Å2
Polarizability: 43.7±0.5 10-24cm3
Surface Tension: 53.1±3.0 dyne/cm
Molar Volume: 309.6±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) =  4.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  540.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  231.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.56E-011  (Modified Grain method)
    Subcooled liquid VP: 2.6E-009 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):  0.1107
       log Kow used: 4.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.72557 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Sulfones
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.58E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.222E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.88  (KowWin est)
  Log Kaw used:  -10.728  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.608
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -2.0373
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.6463  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8696  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4479
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0376
 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):  3.47E-007 Pa (2.6E-009 mm Hg)
  Log Koa (Koawin est  ): 15.608
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.65 
       Octanol/air (Koa) model:  995 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  35.9208 E-12 cm3/molecule-sec
      Half-Life =     0.298 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.573 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.42E+005
      Log Koc:  5.152 

 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 = 2.220 (BCF = 166.1)
       log Kow used: 4.88 (estimated)

 Volatilization from Water:
    Henry LC:  4.58E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.692E+009  hours   (1.122E+008 days)
    Half-Life from Model Lake : 2.937E+010  hours   (1.224E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              73.54  percent
    Total biodegradation:        0.65  percent
    Total sludge adsorption:    72.89  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       0.000354        6.84         1000       
   Water     3.11            4.32e+003    1000       
   Soil      85.4            8.64e+003    1000       
   Sediment  11.5            3.89e+004    0          
     Persistence Time: 9.15e+003 hr

Click to predict properties on the Chemicalize site


Advertisement