ChemSpider 2D Image | 7-(1-Azepanyl)-1-butyl-3-[(2,5-dimethylphenyl)sulfonyl]-6-fluoro-4(1H)-quinolinone | C27H33FN2O3S

7-(1-Azepanyl)-1-butyl-3-[(2,5-dimethylphenyl)sulfonyl]-6-fluoro-4(1H)-quinolinone

  • Molecular FormulaC27H33FN2O3S
  • Average mass484.626 Da
  • Monoisotopic mass484.219604 Da
  • ChemSpider ID20356609

More details:

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

4(1H)-Quinolinone, 1-butyl-3-[(2,5-dimethylphenyl)sulfonyl]-6-fluoro-7-(hexahydro-1H-azepin-1-yl)- [ACD/Index Name]
7-(1-Azepanyl)-1-butyl-3-[(2,5-dimethylphenyl)sulfonyl]-6-fluor-4(1H)-chinolinon [German] [ACD/IUPAC Name]
7-(1-Azépanyl)-1-butyl-3-[(2,5-diméthylphényl)sulfonyl]-6-fluoro-4(1H)-quinoléinone [French] [ACD/IUPAC Name]
7-(1-Azepanyl)-1-butyl-3-[(2,5-dimethylphenyl)sulfonyl]-6-fluoro-4(1H)-quinolinone [ACD/IUPAC Name]
7-(azepan-1-yl)-1-butyl-3-((2,5-dimethylphenyl)sulfonyl)-6-fluoroquinolin-4(1H)-one
7-(azepan-1-yl)-1-butyl-3-(2,5-dimethylbenzenesulfonyl)-6-fluoro-1,4-dihydroquinolin-4-one
7-(azepan-1-yl)-1-butyl-3-(2,5-dimethylphenyl)sulfonyl-6-fluoroquinolin-4-one
892782-71-7 [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: 680.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 99.8±3.0 kJ/mol
Flash Point: 365.1±31.5 °C
Index of Refraction: 1.581
Molar Refractivity: 133.3±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 6.16
ACD/LogD (pH 5.5): 5.55
ACD/BCF (pH 5.5): 9676.65
ACD/KOC (pH 5.5): 24806.12
ACD/LogD (pH 7.4): 5.55
ACD/BCF (pH 7.4): 9677.65
ACD/KOC (pH 7.4): 24808.68
Polar Surface Area: 66 Å2
Polarizability: 52.8±0.5 10-24cm3
Surface Tension: 46.0±3.0 dyne/cm
Molar Volume: 399.7±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) =  7.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  600.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  259.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.94E-013  (Modified Grain method)
    Subcooled liquid VP: 7.12E-011 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):  0.0007385
       log Kow used: 7.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.040761 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 :   2.34E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.675E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.13  (KowWin est)
  Log Kaw used:  -11.019  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.149
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4791
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3378  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6958  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3670
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -4.0391
 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):  9.49E-009 Pa (7.12E-011 mm Hg)
  Log Koa (Koawin est  ): 18.149
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  316 
       Octanol/air (Koa) model:  3.46E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 258.9544 E-12 cm3/molecule-sec
      Half-Life =     0.041 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.739 Min
   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): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.488E+005
      Log Koc:  5.739 

 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 = 3.798 (BCF = 6287)
       log Kow used: 7.13 (estimated)

 Volatilization from Water:
    Henry LC:  2.34E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.508E+009  hours   (2.295E+008 days)
    Half-Life from Model Lake : 6.009E+010  hours   (2.504E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              93.89  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.12  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       0.00225         0.985        1000       
   Water     0.733           4.32e+003    1000       
   Soil      46.6            8.64e+003    1000       
   Sediment  52.7            3.89e+004    0          
     Persistence Time: 1.22e+004 hr

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