ChemSpider 2D Image | 1-Benzyl-6-fluoro-3-[(3-methylphenyl)sulfonyl]-7-(1-pyrrolidinyl)-4(1H)-quinolinone | C27H25FN2O3S

1-Benzyl-6-fluoro-3-[(3-methylphenyl)sulfonyl]-7-(1-pyrrolidinyl)-4(1H)-quinolinone

  • Molecular FormulaC27H25FN2O3S
  • Average mass476.562 Da
  • Monoisotopic mass476.156982 Da
  • ChemSpider ID20356644

More details:

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

1-Benzyl-6-fluor-3-[(3-methylphenyl)sulfonyl]-7-(1-pyrrolidinyl)-4(1H)-chinolinon [German] [ACD/IUPAC Name]
1-Benzyl-6-fluoro-3-[(3-méthylphényl)sulfonyl]-7-(1-pyrrolidinyl)-4(1H)-quinoléinone [French] [ACD/IUPAC Name]
1-Benzyl-6-fluoro-3-[(3-methylphenyl)sulfonyl]-7-(1-pyrrolidinyl)-4(1H)-quinolinone [ACD/IUPAC Name]
4(1H)-Quinolinone, 6-fluoro-3-[(3-methylphenyl)sulfonyl]-1-(phenylmethyl)-7-(1-pyrrolidinyl)- [ACD/Index Name]
1-benzyl-6-fluoro-3-(3-methylbenzenesulfonyl)-7-(pyrrolidin-1-yl)-1,4-dihydroquinolin-4-one
1-BENZYL-6-FLUORO-3-(3-METHYLBENZENESULFONYL)-7-(PYRROLIDIN-1-YL)QUINOLIN-4-ONE
1-benzyl-6-fluoro-3-(3-methylphenyl)sulfonyl-7-pyrrolidin-1-ylquinolin-4-one
1-benzyl-6-fluoro-7-(pyrrolidin-1-yl)-3-(m-tolylsulfonyl)quinolin-4(1H)-one
892786-23-1 [RN]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 712.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 104.2±3.0 kJ/mol
Flash Point: 384.9±32.9 °C
Index of Refraction: 1.653
Molar Refractivity: 130.2±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.86
ACD/LogD (pH 5.5): 4.77
ACD/BCF (pH 5.5): 2503.40
ACD/KOC (pH 5.5): 9423.84
ACD/LogD (pH 7.4): 4.78
ACD/BCF (pH 7.4): 2504.12
ACD/KOC (pH 7.4): 9426.55
Polar Surface Area: 66 Å2
Polarizability: 51.6±0.5 10-24cm3
Surface Tension: 56.8±3.0 dyne/cm
Molar Volume: 355.7±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) =  5.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  613.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  265.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.79E-014  (Modified Grain method)
    Subcooled liquid VP: 3.37E-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):  0.01914
       log Kow used: 5.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.092474 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 :   4.16E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.552E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.53  (KowWin est)
  Log Kaw used:  -12.769  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.299
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.5103
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.1542  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5118  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5789
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.4698
 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):  4.49E-009 Pa (3.37E-011 mm Hg)
  Log Koa (Koawin est  ): 18.299
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  668 
       Octanol/air (Koa) model:  4.89E+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 = 242.5555 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.529 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): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.256E+005
      Log Koc:  5.796 

 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 = 2.718 (BCF = 522.7)
       log Kow used: 5.53 (estimated)

 Volatilization from Water:
    Henry LC:  4.16E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.072E+011  hours   (1.28E+010 days)
    Half-Life from Model Lake : 3.352E+012  hours   (1.397E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              88.65  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    87.90  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       0.000236        1.05         1000       
   Water     1.94            4.32e+003    1000       
   Soil      69.7            8.64e+003    1000       
   Sediment  28.3            3.89e+004    0          
     Persistence Time: 1.1e+004 hr

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