ChemSpider 2D Image | 3-[(3-Chlorophenyl)sulfonyl]-6-fluoro-1-propyl-7-(1-pyrrolidinyl)-4(1H)-quinolinone | C22H22ClFN2O3S

3-[(3-Chlorophenyl)sulfonyl]-6-fluoro-1-propyl-7-(1-pyrrolidinyl)-4(1H)-quinolinone

  • Molecular FormulaC22H22ClFN2O3S
  • Average mass448.938 Da
  • Monoisotopic mass448.102356 Da
  • ChemSpider ID13149322

More details:

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

3-[(3-Chlorophényl)sulfonyl]-6-fluoro-1-propyl-7-(1-pyrrolidinyl)-4(1H)-quinoléinone [French] [ACD/IUPAC Name]
3-[(3-Chlorophenyl)sulfonyl]-6-fluoro-1-propyl-7-(1-pyrrolidinyl)-4(1H)-quinolinone [ACD/IUPAC Name]
3-[(3-Chlorphenyl)sulfonyl]-6-fluor-1-propyl-7-(1-pyrrolidinyl)-4(1H)-chinolinon [German] [ACD/IUPAC Name]
4(1H)-Quinolinone, 3-[(3-chlorophenyl)sulfonyl]-6-fluoro-1-propyl-7-(1-pyrrolidinyl)- [ACD/Index Name]
3-((3-chlorophenyl)sulfonyl)-6-fluoro-1-propyl-7-(pyrrolidin-1-yl)quinolin-4(1H)-one
3-(3-chlorobenzenesulfonyl)-6-fluoro-1-propyl-7-(pyrrolidin-1-yl)-1,4-dihydroquinolin-4-one
892757-69-6 [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: 658.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 97.0±3.0 kJ/mol
Flash Point: 352.2±31.5 °C
Index of Refraction: 1.621
Molar Refractivity: 115.0±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.54
ACD/LogD (pH 5.5): 4.81
ACD/BCF (pH 5.5): 2677.16
ACD/KOC (pH 5.5): 9887.56
ACD/LogD (pH 7.4): 4.81
ACD/BCF (pH 7.4): 2677.94
ACD/KOC (pH 7.4): 9890.41
Polar Surface Area: 66 Å2
Polarizability: 45.6±0.5 10-24cm3
Surface Tension: 52.7±3.0 dyne/cm
Molar Volume: 327.1±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) =  5.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  559.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  240.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.98E-012  (Modified Grain method)
    Subcooled liquid VP: 8.46E-010 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):  0.05464
       log Kow used: 5.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.3631 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 :   6.10E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.303E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.20  (KowWin est)
  Log Kaw used:  -11.603  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.803
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.8623
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.0614  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.4499  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4182
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.2615
 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):  1.13E-007 Pa (8.46E-010 mm Hg)
  Log Koa (Koawin est  ): 16.803
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  26.6 
       Octanol/air (Koa) model:  1.56E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 245.7334 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.522 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): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.291E+004
      Log Koc:  4.724 

 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 = 2.465 (BCF = 292)
       log Kow used: 5.20 (estimated)

 Volatilization from Water:
    Henry LC:  6.1E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.034E+010  hours   (8.474E+008 days)
    Half-Life from Model Lake : 2.219E+011  hours   (9.244E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              83.11  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    82.40  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       0.000137        1.04         1000       
   Water     2.56            4.32e+003    1000       
   Soil      78.2            8.64e+003    1000       
   Sediment  19.2            3.89e+004    0          
     Persistence Time: 9.93e+003 hr

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