ChemSpider 2D Image | 2-[(3-cyano-7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl)sulfanyl]-N-(4-fluorophenyl)acetamide | C20H18FN3O2S

2-[(3-cyano-7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl)sulfanyl]-N-(4-fluorophenyl)acetamide

  • Molecular FormulaC20H18FN3O2S
  • Average mass383.439 Da
  • Monoisotopic mass383.110382 Da
  • ChemSpider ID1174670

More details:

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

2-[(3-Cyan-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydro-2-chinolinyl)sulfanyl]-N-(4-fluorphenyl)acetamid [German] [ACD/IUPAC Name]
2-[(3-Cyano-7,7-diméthyl-5-oxo-5,6,7,8-tétrahydro-2-quinoléinyl)sulfanyl]-N-(4-fluorophényl)acétamide [French] [ACD/IUPAC Name]
2-[(3-Cyano-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydro-2-quinolinyl)sulfanyl]-N-(4-fluorophenyl)acetamide [ACD/IUPAC Name]
2-[(3-cyano-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(4-fluorophenyl)acetamide
2-[(3-cyano-7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl)sulfanyl]-N-(4-fluorophenyl)acetamide
Acetamide, 2-[(3-cyano-5,6,7,8-tetrahydro-7,7-dimethyl-5-oxo-2-quinolinyl)thio]-N-(4-fluorophenyl)- [ACD/Index Name]
2-(3-cyano-7,7-dimethyl-5-oxo(2-6,7,8-trihydroquinolylthio))-N-(4-fluorophenyl)acetamide
2-(3-Cyano-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydro-quinolin-2-ylsulfanyl)-N-(4-fluoro-phenyl)-acetamide
384375-36-4 [RN]

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

ZINC01297038 [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: 599.2±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 89.2±3.0 kJ/mol
    Flash Point: 316.2±30.1 °C
    Index of Refraction: 1.629
    Molar Refractivity: 100.8±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.43
    ACD/LogD (pH 5.5): 3.58
    ACD/BCF (pH 5.5): 308.09
    ACD/KOC (pH 5.5): 2103.79
    ACD/LogD (pH 7.4): 3.58
    ACD/BCF (pH 7.4): 308.08
    ACD/KOC (pH 7.4): 2103.70
    Polar Surface Area: 108 Å2
    Polarizability: 40.0±0.5 10-24cm3
    Surface Tension: 63.9±5.0 dyne/cm
    Molar Volume: 283.9±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) =  3.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  580.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  250.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.67E-013  (Modified Grain method)
    Subcooled liquid VP: 2.43E-010 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):  2.335
       log Kow used: 3.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.9196 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Allylic/Vinyl Nitriles
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.89E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.873E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.46  (KowWin est)
  Log Kaw used:  -15.440  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.900
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0951
   Biowin2 (Non-Linear Model)     :   0.0004
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5737  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2726  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1012
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2863
 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):  3.24E-008 Pa (2.43E-010 mm Hg)
  Log Koa (Koawin est  ): 18.900
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  92.6 
       Octanol/air (Koa) model:  1.95E+006 
   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 =  76.0083 E-12 cm3/molecule-sec
      Half-Life =     0.141 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.689 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.146250 E-17 cm3/molecule-sec
      Half-Life =     1.000 Days (at 7E11 mol/cm3)
      Half-Life =     23.995 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    :  4346
      Log Koc:  3.638 

 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 = 1.964 (BCF = 92.1)
       log Kow used: 3.46 (estimated)

 Volatilization from Water:
    Henry LC:  8.89E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.29E+014  hours   (5.373E+012 days)
    Half-Life from Model Lake : 1.407E+015  hours   (5.862E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              12.15  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    11.98  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       9.96e-008       2.96         1000       
   Water     4.91            4.32e+003    1000       
   Soil      94.6            8.64e+003    1000       
   Sediment  0.477           3.89e+004    0          
     Persistence Time: 7.52e+003 hr

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