ChemSpider 2D Image | N-(3-Cyano-5-methyl-4-phenyl-2-thienyl)-2-(5-methyl-2-furyl)-4-quinolinecarboxamide | C27H19N3O2S

N-(3-Cyano-5-methyl-4-phenyl-2-thienyl)-2-(5-methyl-2-furyl)-4-quinolinecarboxamide

  • Molecular FormulaC27H19N3O2S
  • Average mass449.524 Da
  • Monoisotopic mass449.119812 Da
  • ChemSpider ID2618238

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

4-Quinolinecarboxamide, N-(3-cyano-5-methyl-4-phenyl-2-thienyl)-2-(5-methyl-2-furanyl)- [ACD/Index Name]
N-(3-Cyan-5-methyl-4-phenyl-2-thienyl)-2-(5-methyl-2-furyl)-4-chinolincarboxamid [German] [ACD/IUPAC Name]
N-(3-Cyano-5-méthyl-4-phényl-2-thiényl)-2-(5-méthyl-2-furyl)-4-quinoléinecarboxamide [French] [ACD/IUPAC Name]
N-(3-Cyano-5-methyl-4-phenyl-2-thienyl)-2-(5-methyl-2-furyl)-4-quinolinecarboxamide [ACD/IUPAC Name]
N-(3-Cyano-5-methyl-4-phenyl-2-thienyl)-2-(5-methyl-2-furyl)quinoline-4-carboxamide
2-(5-Methyl-furan-2-yl)-quinoline-4-carboxylic acid (3-cyano-5-methyl-4-phenyl-thiophen-2-yl)-amide
445260-33-3 [RN]
MFCD03075479
N-(3-cyano-5-methyl-4-phenyl(2-thienyl))[2-(5-methyl(2-furyl))(4-quinolyl)]carboxamide
N-(3-cyano-5-methyl-4-phenylthiophen-2-yl)-2-(5-methylfuran-2-yl)quinoline-4-carboxamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/41172381 [DBID]
ZINC02773440 [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: 582.3±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 87.1±3.0 kJ/mol
    Flash Point: 306.0±30.1 °C
    Index of Refraction: 1.715
    Molar Refractivity: 129.1±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 6.15
    ACD/LogD (pH 5.5): 5.22
    ACD/BCF (pH 5.5): 5452.27
    ACD/KOC (pH 5.5): 16439.53
    ACD/LogD (pH 7.4): 5.22
    ACD/BCF (pH 7.4): 5453.79
    ACD/KOC (pH 7.4): 16444.08
    Polar Surface Area: 107 Å2
    Polarizability: 51.2±0.5 10-24cm3
    Surface Tension: 72.9±5.0 dyne/cm
    Molar Volume: 328.5±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) =  6.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  706.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  309.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.12E-017  (Modified Grain method)
    Subcooled liquid VP: 1.09E-013 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):  0.001376
       log Kow used: 6.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0028999 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.87E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.061E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.76  (KowWin est)
  Log Kaw used:  -15.620  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.380
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2881
   Biowin2 (Non-Linear Model)     :   0.9990
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9415  (months      )
   Biowin4 (Primary Survey Model) :   3.2072  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2454
   Biowin6 (MITI Non-Linear Model):   0.0007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4023
 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):  1.45E-011 Pa (1.09E-013 mm Hg)
  Log Koa (Koawin est  ): 22.380
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.06E+005 
       Octanol/air (Koa) model:  5.89E+009 
   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 = 117.0119 E-12 cm3/molecule-sec
      Half-Life =     0.091 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.097 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  2.857E+006
      Log Koc:  6.456 

 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 = 4.505 (BCF = 3.197e+004)
       log Kow used: 6.76 (estimated)

 Volatilization from Water:
    Henry LC:  5.87E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.115E+014  hours   (8.811E+012 days)
    Half-Life from Model Lake : 2.307E+015  hours   (9.612E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              93.70  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.93  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       0.000257        2.19         1000       
   Water     1.4             1.44e+003    1000       
   Soil      43.6            2.88e+003    1000       
   Sediment  55              1.3e+004     0          
     Persistence Time: 5.99e+003 hr

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