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Search term: MF = 'C_{23}H_{27}FN_{2}O_{3}S'
ChemSpider 2D Image | 1-Butyl-7-(diethylamino)-6-fluoro-3-(phenylsulfonyl)-4(1H)-quinolinone | C23H27FN2O3S

1-Butyl-7-(diethylamino)-6-fluoro-3-(phenylsulfonyl)-4(1H)-quinolinone

  • Molecular FormulaC23H27FN2O3S
  • Average mass430.535 Da
  • Monoisotopic mass430.172638 Da
  • ChemSpider ID20356451

More details:

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

1-Butyl-7-(diethylamino)-6-fluor-3-(phenylsulfonyl)-4(1H)-chinolinon [German] [ACD/IUPAC Name]
1-Butyl-7-(diéthylamino)-6-fluoro-3-(phénylsulfonyl)-4(1H)-quinoléinone [French] [ACD/IUPAC Name]
1-Butyl-7-(diethylamino)-6-fluoro-3-(phenylsulfonyl)-4(1H)-quinolinone [ACD/IUPAC Name]
4(1H)-Quinolinone, 1-butyl-7-(diethylamino)-6-fluoro-3-(phenylsulfonyl)- [ACD/Index Name]
1-butyl-7-(diethylamino)-6-fluoro-3-(phenylsulfonyl)quinolin-4(1H)-one
3-(benzenesulfonyl)-1-butyl-7-(diethylamino)-6-fluoro-1,4-dihydroquinolin-4-one
3-(BENZENESULFONYL)-1-BUTYL-7-(DIETHYLAMINO)-6-FLUOROQUINOLIN-4-ONE
892759-70-5 [RN]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 613.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 91.0±3.0 kJ/mol
Flash Point: 324.6±31.5 °C
Index of Refraction: 1.586
Molar Refractivity: 116.8±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 5.08
ACD/LogD (pH 5.5): 4.65
ACD/BCF (pH 5.5): 2012.07
ACD/KOC (pH 5.5): 8059.85
ACD/LogD (pH 7.4): 4.65
ACD/BCF (pH 7.4): 2012.35
ACD/KOC (pH 7.4): 8060.98
Polar Surface Area: 66 Å2
Polarizability: 46.3±0.5 10-24cm3
Surface Tension: 47.5±3.0 dyne/cm
Molar Volume: 348.2±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) =  5.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  542.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  232.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.35E-011  (Modified Grain method)
    Subcooled liquid VP: 2.29E-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):  0.07733
       log Kow used: 5.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.75508 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 :   2.48E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.890E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.16  (KowWin est)
  Log Kaw used:  -10.994  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.154
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4346
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6291  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9158  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2912
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.6554
 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):  3.05E-007 Pa (2.29E-009 mm Hg)
  Log Koa (Koawin est  ): 16.154
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.83 
       Octanol/air (Koa) model:  3.5E+003 
   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 = 249.3691 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.515 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    :  5.424E+004
      Log Koc:  4.734 

 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 = 2.434 (BCF = 271.5)
       log Kow used: 5.16 (estimated)

 Volatilization from Water:
    Henry LC:  2.48E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.899E+009  hours   (2.041E+008 days)
    Half-Life from Model Lake : 5.344E+010  hours   (2.227E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              82.17  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    81.46  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       0.000197        1.02         1000       
   Water     2.65            4.32e+003    1000       
   Soil      79.1            8.64e+003    1000       
   Sediment  18.2            3.89e+004    0          
     Persistence Time: 9.76e+003 hr

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