ChemSpider 2D Image | 2-[(E)-2-(3-Hydroxy-4-methoxyphenyl)vinyl]-4-quinolinecarboxylic acid | C19H15NO4

2-[(E)-2-(3-Hydroxy-4-methoxyphenyl)vinyl]-4-quinolinecarboxylic acid

  • Molecular FormulaC19H15NO4
  • Average mass321.327 Da
  • Monoisotopic mass321.100098 Da
  • ChemSpider ID4845595

  • Double-bond stereo - Double-bond stereo

More details:

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

2-[(E)-2-(3-Hydroxy-4-methoxyphenyl)vinyl]-4-chinolincarbonsäure [German] [ACD/IUPAC Name]
2-[(E)-2-(3-Hydroxy-4-methoxyphenyl)vinyl]-4-quinolinecarboxylic acid [ACD/IUPAC Name]
4-Quinolinecarboxylic acid, 2-[(E)-2-(3-hydroxy-4-methoxyphenyl)ethenyl]- [ACD/Index Name]
Acide 2-[(E)-2-(3-hydroxy-4-méthoxyphényl)vinyl]-4-quinoléinecarboxylique [French] [ACD/IUPAC Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 569.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 89.9±3.0 kJ/mol
Flash Point: 298.2±30.1 °C
Index of Refraction: 1.743
Molar Refractivity: 95.1±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.75
ACD/LogD (pH 5.5): 1.22
ACD/BCF (pH 5.5): 1.16
ACD/KOC (pH 5.5): 6.93
ACD/LogD (pH 7.4): 0.71
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.15
Polar Surface Area: 80 Å2
Polarizability: 37.7±0.5 10-24cm3
Surface Tension: 67.6±3.0 dyne/cm
Molar Volume: 234.9±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) =  3.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  514.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  219.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.18E-011  (Modified Grain method)
    Subcooled liquid VP: 1.41E-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):  4.297
       log Kow used: 3.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.012439 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Phenols-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.96E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.161E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.90  (KowWin est)
  Log Kaw used:  -16.096  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.996
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0191
   Biowin2 (Non-Linear Model)     :   0.9825
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5752  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5087  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4711
   Biowin6 (MITI Non-Linear Model):   0.1889
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3703
 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):  1.88E-007 Pa (1.41E-009 mm Hg)
  Log Koa (Koawin est  ): 19.996
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  16 
       Octanol/air (Koa) model:  2.43E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  88.4589 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  96.0589 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.451 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.336 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]
   Reaction With Nitrate Radicals May Be Important!
   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    :  2.434E+004
      Log Koc:  4.386 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 3.90 (estimated)

 Volatilization from Water:
    Henry LC:  1.96E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.355E+014  hours   (2.231E+013 days)
    Half-Life from Model Lake : 5.842E+015  hours   (2.434E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              25.72  percent
    Total biodegradation:        0.29  percent
    Total sludge adsorption:    25.43  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       1.3e-008        1.25         1000       
   Water     11.1            900          1000       
   Soil      86.9            1.8e+003     1000       
   Sediment  2.07            8.1e+003     0          
     Persistence Time: 1.88e+003 hr

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