ChemSpider 2D Image | 3-[(4-Methylphenyl)sulfanyl]-6-nitro-4-phenyl-2(1H)-quinolinone | C22H16N2O3S

3-[(4-Methylphenyl)sulfanyl]-6-nitro-4-phenyl-2(1H)-quinolinone

  • Molecular FormulaC22H16N2O3S
  • Average mass388.439 Da
  • Monoisotopic mass388.088165 Da
  • ChemSpider ID1448161

More details:

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

2(1H)-Quinolinone, 3-[(4-methylphenyl)thio]-6-nitro-4-phenyl- [ACD/Index Name]
3-[(4-Methylphenyl)sulfanyl]-6-nitro-4-phenyl-2(1H)-chinolinon [German] [ACD/IUPAC Name]
3-[(4-Méthylphényl)sulfanyl]-6-nitro-4-phényl-2(1H)-quinoléinone [French] [ACD/IUPAC Name]
3-[(4-Methylphenyl)sulfanyl]-6-nitro-4-phenyl-2(1H)-quinolinone [ACD/IUPAC Name]
3-(4-methylphenyl)sulfanyl-6-nitro-4-phenyl-1H-quinolin-2-one
3-(4-methylphenylthio)-6-nitro-4-phenylhydroquinolin-2-one
3-[(4-methylphenyl)sulfanyl]-6-nitro-4-phenylquinolin-2(1H)-one
3-[(4-methylphenyl)thio]-6-nitro-4-phenyl-2(1H)-quinolinone
3-[(4-methylphenyl)thio]-6-nitro-4-phenylquinolin-2(1H)-one
525581-77-5 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

EU-0047475 [DBID]
ZINC02240611 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 617.5±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 91.6±3.0 kJ/mol
    Flash Point: 327.3±31.5 °C
    Index of Refraction: 1.720
    Molar Refractivity: 109.9±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 5.79
    ACD/LogD (pH 5.5): 5.08
    ACD/BCF (pH 5.5): 4276.85
    ACD/KOC (pH 5.5): 13826.32
    ACD/LogD (pH 7.4): 5.07
    ACD/BCF (pH 7.4): 4155.85
    ACD/KOC (pH 7.4): 13435.12
    Polar Surface Area: 100 Å2
    Polarizability: 43.6±0.5 10-24cm3
    Surface Tension: 68.8±5.0 dyne/cm
    Molar Volume: 278.3±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) =  4.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  600.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  259.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.99E-013  (Modified Grain method)
    Subcooled liquid VP: 7.26E-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):  0.1033
       log Kow used: 4.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.032368 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.21E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.846E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.86  (KowWin est)
  Log Kaw used:  -13.424  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.284
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6505
   Biowin2 (Non-Linear Model)     :   0.5129
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0641  (months      )
   Biowin4 (Primary Survey Model) :   3.3207  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3644
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2446
 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):  9.68E-009 Pa (7.26E-011 mm Hg)
  Log Koa (Koawin est  ): 18.284
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  310 
       Octanol/air (Koa) model:  4.72E+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 =  60.8914 E-12 cm3/molecule-sec
      Half-Life =     0.176 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.108 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    25.199999 E-17 cm3/molecule-sec
      Half-Life =     0.045 Days (at 7E11 mol/cm3)
      Half-Life =      1.091 Hrs
   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    :  3.934E+005
      Log Koc:  5.595 

 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 = 3.045 (BCF = 1109)
       log Kow used: 4.86 (estimated)

 Volatilization from Water:
    Henry LC:  9.21E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.253E+012  hours   (5.22E+010 days)
    Half-Life from Model Lake : 1.367E+013  hours   (5.695E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              72.78  percent
    Total biodegradation:        0.64  percent
    Total sludge adsorption:    72.13  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       8.11e-005       0.867        1000       
   Water     6.68            1.44e+003    1000       
   Soil      78.3            2.88e+003    1000       
   Sediment  15              1.3e+004     0          
     Persistence Time: 3.34e+003 hr

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