ChemSpider 2D Image | 9-{[4-(4-Fluorobenzoyl)-1-piperazinyl]sulfonyl}-2,3,6,7-tetrahydro-1H,5H-pyrido[3,2,1-ij]quinolin-5-one | C23H24FN3O4S

9-{[4-(4-Fluorobenzoyl)-1-piperazinyl]sulfonyl}-2,3,6,7-tetrahydro-1H,5H-pyrido[3,2,1-ij]quinolin-5-one

  • Molecular FormulaC23H24FN3O4S
  • Average mass457.518 Da
  • Monoisotopic mass457.147156 Da
  • ChemSpider ID20418458

More details:

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

1H,5H-Benzo[ij]quinolizin-5-one, 9-[[4-(4-fluorobenzoyl)-1-piperazinyl]sulfonyl]-2,3,6,7-tetrahydro- [ACD/Index Name]
9-{[4-(4-Fluorbenzoyl)-1-piperazinyl]sulfonyl}-2,3,6,7-tetrahydro-1H,5H-pyrido[3,2,1-ij]chinolin-5-on [German] [ACD/IUPAC Name]
9-{[4-(4-Fluorobenzoyl)-1-pipérazinyl]sulfonyl}-2,3,6,7-tétrahydro-1H,5H-pyrido[3,2,1-ij]quinoléin-5-one [French] [ACD/IUPAC Name]
9-{[4-(4-Fluorobenzoyl)-1-piperazinyl]sulfonyl}-2,3,6,7-tetrahydro-1H,5H-pyrido[3,2,1-ij]quinolin-5-one [ACD/IUPAC Name]
7-{[4-(4-fluorobenzoyl)piperazin-1-yl]sulfonyl}-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one
9-((4-(4-fluorobenzoyl)piperazin-1-yl)sulfonyl)-1,2,6,7-tetrahydropyrido[3,2,1-ij]quinolin-3(5H)-one
9-{[4-(4-fluorobenzoyl)piperazin-1-yl]sulfonyl}-2,3,6,7-tetrahydro-1H,5H-pyrido[3,2,1-ij]quinolin-5-one
946361-56-4 [RN]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 723.4±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 105.7±3.0 kJ/mol
Flash Point: 391.3±35.7 °C
Index of Refraction: 1.684
Molar Refractivity: 117.1±0.4 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.53
ACD/LogD (pH 5.5): 2.23
ACD/BCF (pH 5.5): 29.17
ACD/KOC (pH 5.5): 389.28
ACD/LogD (pH 7.4): 2.23
ACD/BCF (pH 7.4): 29.17
ACD/KOC (pH 7.4): 389.28
Polar Surface Area: 86 Å2
Polarizability: 46.4±0.5 10-24cm3
Surface Tension: 72.8±5.0 dyne/cm
Molar Volume: 308.4±5.0 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) =  1.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  623.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  270.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.7E-014  (Modified Grain method)
    Subcooled liquid VP: 1.83E-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):  129.1
       log Kow used: 1.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  103.36 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.68E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.729E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.18  (KowWin est)
  Log Kaw used:  -13.163  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.343
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1942
   Biowin2 (Non-Linear Model)     :   0.0003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5957  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.5420  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2299
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9541
 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):  2.44E-009 Pa (1.83E-011 mm Hg)
  Log Koa (Koawin est  ): 14.343
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.23E+003 
       Octanol/air (Koa) model:  54.1 
   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 =  59.7911 E-12 cm3/molecule-sec
      Half-Life =     0.179 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.147 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  2.452E+004
      Log Koc:  4.390 

 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 = 0.209 (BCF = 1.619)
       log Kow used: 1.18 (estimated)

 Volatilization from Water:
    Henry LC:  1.68E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.463E+011  hours   (3.109E+010 days)
    Half-Life from Model Lake : 8.141E+012  hours   (3.392E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       0.00116         4.29         1000       
   Water     44.4            4.32e+003    1000       
   Soil      55.5            8.64e+003    1000       
   Sediment  0.101           3.89e+004    0          
     Persistence Time: 1.78e+003 hr

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