ChemSpider 2D Image | 7-Chloro-N-(3-cyano-2-thienyl)-8-methyl-2-(2-methylphenyl)-4-quinolinecarboxamide | C23H16ClN3OS

7-Chloro-N-(3-cyano-2-thienyl)-8-methyl-2-(2-methylphenyl)-4-quinolinecarboxamide

  • Molecular FormulaC23H16ClN3OS
  • Average mass417.911 Da
  • Monoisotopic mass417.070251 Da
  • ChemSpider ID2238216

More details:

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

4-Quinolinecarboxamide, 7-chloro-N-(3-cyano-2-thienyl)-8-methyl-2-(2-methylphenyl)- [ACD/Index Name]
7-Chlor-N-(3-cyan-2-thienyl)-8-methyl-2-(2-methylphenyl)-4-chinolincarboxamid [German] [ACD/IUPAC Name]
7-Chloro-N-(3-cyano-2-thiényl)-8-méthyl-2-(2-méthylphényl)-4-quinoléinecarboxamide [French] [ACD/IUPAC Name]
7-Chloro-N-(3-cyano-2-thienyl)-8-methyl-2-(2-methylphenyl)-4-quinolinecarboxamide [ACD/IUPAC Name]
7-Chloro-N-(3-cyano-2-thienyl)-8-methyl-2-(2-methylphenyl)quinoline-4-carboxamide
7-Chloro-8-methyl-2-o-tolyl-quinoline-4-carboxylic acid (3-cyano-thiophen-2-yl)-amide
7-chloro-N-(3-cyanothiophen-2-yl)-8-methyl-2-(2-methylphenyl)quinoline-4-carboxamide
MFCD06622452

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 564.9±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.9±3.0 kJ/mol
    Flash Point: 295.5±30.1 °C
    Index of Refraction: 1.710
    Molar Refractivity: 116.7±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 6.13
    ACD/LogD (pH 5.5): 5.54
    ACD/BCF (pH 5.5): 9532.23
    ACD/KOC (pH 5.5): 24537.38
    ACD/LogD (pH 7.4): 5.54
    ACD/BCF (pH 7.4): 9521.75
    ACD/KOC (pH 7.4): 24510.40
    Polar Surface Area: 94 Å2
    Polarizability: 46.3±0.5 10-24cm3
    Surface Tension: 71.8±5.0 dyne/cm
    Molar Volume: 298.7±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) =  6.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  647.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  281.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.09E-015  (Modified Grain method)
    Subcooled liquid VP: 4.18E-012 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):  0.005687
       log Kow used: 6.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.013295 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.68E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.889E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.27  (KowWin est)
  Log Kaw used:  -14.634  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.904
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9927
   Biowin2 (Non-Linear Model)     :   0.9720
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7827  (months      )
   Biowin4 (Primary Survey Model) :   3.0826  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1698
   Biowin6 (MITI Non-Linear Model):   0.0010
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7365
 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):  5.57E-010 Pa (4.18E-012 mm Hg)
  Log Koa (Koawin est  ): 20.904
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.38E+003 
       Octanol/air (Koa) model:  1.97E+008 
   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 =  11.7991 E-12 cm3/molecule-sec
      Half-Life =     0.907 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.878 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    :  2.307E+005
      Log Koc:  5.363 

 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 = 4.128 (BCF = 1.343e+004)
       log Kow used: 6.27 (estimated)

 Volatilization from Water:
    Henry LC:  5.68E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.107E+013  hours   (8.78E+011 days)
    Half-Life from Model Lake : 2.299E+014  hours   (9.578E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              93.02  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.24  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       5.93e-005       21.8         1000       
   Water     1.87            1.44e+003    1000       
   Soil      46.9            2.88e+003    1000       
   Sediment  51.2            1.3e+004     0          
     Persistence Time: 5.61e+003 hr

    Click to predict properties on the Chemicalize site


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