ChemSpider 2D Image | N-(3-Chloro-4-fluorophenyl)-3-oxo-2,3,6,7-tetrahydro-1H,5H-pyrido[3,2,1-ij]quinoline-9-sulfonamide | C18H16ClFN2O3S

N-(3-Chloro-4-fluorophenyl)-3-oxo-2,3,6,7-tetrahydro-1H,5H-pyrido[3,2,1-ij]quinoline-9-sulfonamide

  • Molecular FormulaC18H16ClFN2O3S
  • Average mass394.848 Da
  • Monoisotopic mass394.055420 Da
  • ChemSpider ID5845221

More details:

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

1H,5H-Benzo[ij]quinolizine-9-sulfonamide, N-(3-chloro-4-fluorophenyl)-2,3,6,7-tetrahydro-3-oxo- [ACD/Index Name]
N-(3-Chlor-4-fluorphenyl)-3-oxo-2,3,6,7-tetrahydro-1H,5H-pyrido[3,2,1-ij]chinolin-9-sulfonamid [German] [ACD/IUPAC Name]
N-(3-Chloro-4-fluorophényl)-3-oxo-2,3,6,7-tétrahydro-1H,5H-pyrido[3,2,1-ij]quinoléine-9-sulfonamide [French] [ACD/IUPAC Name]
N-(3-Chloro-4-fluorophenyl)-3-oxo-2,3,6,7-tetrahydro-1H,5H-pyrido[3,2,1-ij]quinoline-9-sulfonamide [ACD/IUPAC Name]
898438-57-8 [RN]
N-(3-chloro-4-fluorophenyl)-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-7-sulfonamide
N-(3-chloro-4-fluorophenyl)-3-oxo-1,2,3,5,6,7-hexahydropyrido[3,2,1-ij]quinoline-9-sulfonamide

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

ZINC05154150 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 620.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 91.9±3.0 kJ/mol
Flash Point: 328.8±34.3 °C
Index of Refraction: 1.681
Molar Refractivity: 96.6±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.18
ACD/LogD (pH 5.5): 4.19
ACD/BCF (pH 5.5): 902.76
ACD/KOC (pH 5.5): 4533.53
ACD/LogD (pH 7.4): 4.02
ACD/BCF (pH 7.4): 609.33
ACD/KOC (pH 7.4): 3059.96
Polar Surface Area: 75 Å2
Polarizability: 38.3±0.5 10-24cm3
Surface Tension: 69.6±5.0 dyne/cm
Molar Volume: 255.3±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) =  3.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  543.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  232.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.24E-011  (Modified Grain method)
    Subcooled liquid VP: 2.15E-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):  1.337
       log Kow used: 3.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.24318 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.49E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.818E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.97  (KowWin est)
  Log Kaw used:  -10.215  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.185
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1134
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5092  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1946  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3235
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2148
 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):  2.87E-007 Pa (2.15E-009 mm Hg)
  Log Koa (Koawin est  ): 14.185
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  10.5 
       Octanol/air (Koa) model:  37.6 
   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 =  23.2516 E-12 cm3/molecule-sec
      Half-Life =     0.460 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.520 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  3.773E+004
      Log Koc:  4.577 

 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 = 2.358 (BCF = 228.1)
       log Kow used: 3.97 (estimated)

 Volatilization from Water:
    Henry LC:  1.49E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.808E+008  hours   (3.253E+007 days)
    Half-Life from Model Lake : 8.518E+009  hours   (3.549E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              28.71  percent
    Total biodegradation:        0.31  percent
    Total sludge adsorption:    28.40  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       0.00156         11           1000       
   Water     4.12            4.32e+003    1000       
   Soil      94.2            8.64e+003    1000       
   Sediment  1.63            3.89e+004    0          
     Persistence Time: 7.99e+003 hr

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