ChemSpider 2D Image | 2-{4-[(E)-2-Phenylvinyl]phenyl}-4-quinolinecarboxylic acid | C24H17NO2

2-{4-[(E)-2-Phenylvinyl]phenyl}-4-quinolinecarboxylic acid

  • Molecular FormulaC24H17NO2
  • Average mass351.397 Da
  • Monoisotopic mass351.125916 Da
  • ChemSpider ID1284910
  • Double-bond stereo - Double-bond stereo

More details:

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

2-{4-[(E)-2-Phenylvinyl]phenyl}-4-chinolincarbonsäure [German] [ACD/IUPAC Name]
2-{4-[(E)-2-Phenylvinyl]phenyl}-4-quinolinecarboxylic acid [ACD/IUPAC Name]
2-{4-[(E)-2-Phenylvinyl]phenyl}quinoline-4-carboxylic acid
4-Quinolinecarboxylic acid, 2-[4-[(E)-2-phenylethenyl]phenyl]- [ACD/Index Name]
Acide 2-{4-[(E)-2-phénylvinyl]phényl}-4-quinoléinecarboxylique [French] [ACD/IUPAC Name]
(E)-2-(4-styrylphenyl)quinoline-4-carboxylic acid
2-(4-Styryl-phenyl)-quinoline-4-carboxylic acid
2-[4-((1E)-2-phenylvinyl)phenyl]quinoline-4-carboxylic acid
2-[4-[(E)-2-phenylethenyl]phenyl]quinoline-4-carboxylic acid
2-{4-[(E)-2-phenylethenyl]phenyl}quinoline-4-carboxylic acid

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

A3243/0137758 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 571.0±39.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 90.1±3.0 kJ/mol
    Flash Point: 299.1±27.1 °C
    Index of Refraction: 1.732
    Molar Refractivity: 111.1±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 6.61
    ACD/LogD (pH 5.5): 3.41
    ACD/BCF (pH 5.5): 54.55
    ACD/KOC (pH 5.5): 111.36
    ACD/LogD (pH 7.4): 2.87
    ACD/BCF (pH 7.4): 15.85
    ACD/KOC (pH 7.4): 32.37
    Polar Surface Area: 50 Å2
    Polarizability: 44.0±0.5 10-24cm3
    Surface Tension: 60.7±3.0 dyne/cm
    Molar Volume: 277.8±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) =  6.32
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  554.43  (Adapted Stein & Brown method)
        Melting Pt (deg C):  238.03  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  5.61E-012  (Modified Grain method)
        Subcooled liquid VP: 1.12E-009 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):  0.02438
           log Kow used: 6.32 (estimated)
           no-melting pt equation used
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  0.0012994 mg/L
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics-acid
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   2.44E-014  atm-m3/mole
       Group Method:   9.52E-015  atm-m3/mole
     Henrys LC [VP/WSol estimate using EPI values]:  1.064E-010 atm-m3/mole
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  6.32  (KowWin est)
      Log Kaw used:  -12.001  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  18.321
          Log Koa (experimental database):  None
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.8852
       Biowin2 (Non-Linear Model)     :   0.9038
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.5325  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.3534  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.1711
       Biowin6 (MITI Non-Linear Model):   0.0312
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.1632
     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):  1.49E-007 Pa (1.12E-009 mm Hg)
      Log Koa (Koawin est  ): 18.321
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  20.1 
           Octanol/air (Koa) model:  5.14E+005 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.999 
           Mackay model           :  0.999 
           Octanol/air (Koa) model:  1 
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  66.0450 E-12 cm3/molecule-sec [Cis-isomer]
          OVERALL OH Rate Constant =  73.6450 E-12 cm3/molecule-sec [Trans-isomer]
          Half-Life =    1.943 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
          Half-Life =    1.743 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
       Ozone Reaction:
          OVERALL Ozone Rate Constant =    12.599999 E-17 cm3/molecule-sec [Cis-]
          OVERALL Ozone Rate Constant =    25.199999 E-17 cm3/molecule-sec [Trans-]
          Half-Life =     2.183 Hrs (at 7E11 mol/cm3) [Cis-isomer]
          Half-Life =     1.091 Hrs (at 7E11 mol/cm3) [Trans-isomer]
       Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  7.811E+005
          Log Koc:  5.893 
     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 = 1.750 (BCF = 56.23)
           log Kow used: 6.32 (estimated)
     Volatilization from Water:
        Henry LC:  9.52E-015 atm-m3/mole  (estimated by Group SAR Method)
        Half-Life from Model River: 1.153E+011  hours   (4.804E+009 days)
        Half-Life from Model Lake : 1.258E+012  hours   (5.24E+010 days)
     Removal In Wastewater Treatment:
        Total removal:              93.13  percent
        Total biodegradation:        0.77  percent
        Total sludge adsorption:    92.35  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       4.42e-005       1.4          1000       
       Water     2.47            900          1000       
       Soil      44.6            1.8e+003     1000       
       Sediment  52.9            8.1e+003     0          
         Persistence Time: 3.68e+003 hr

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