ChemSpider 2D Image | Quininib | C17H13NO

Quininib

  • Molecular FormulaC17H13NO
  • Average mass247.291 Da
  • Monoisotopic mass247.099716 Da
  • ChemSpider ID15358401

  • Double-bond stereo - Double-bond stereo

More details:

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

(E)-2-[2-(2-Quinolinyl)ethenyl]-phenol
143816-42-6 [RN]
2-[(1E)-2-(2-quinolinyl)ethenyl]-phenol
2-[(E)-2-(2-Chinolinyl)vinyl]phenol [German] [ACD/IUPAC Name]
2-[(E)-2-(2-Quinoléinyl)vinyl]phénol [French] [ACD/IUPAC Name]
2-[(E)-2-(2-Quinolinyl)vinyl]phenol [ACD/IUPAC Name]
2-[(E)-2-(quinolin-2-yl)ethenyl]phenol
2-[(E)-2-(Quinolin-2-yl)vinyl]phenol
MFCD00186931
Phenol, 2-[(E)-2-(2-quinolinyl)ethenyl]- [ACD/Index Name]
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  • Miscellaneous

    • Chemical Class:

      A styrylquinoline that is <stereo>trans</stereo>-2-styrylquinoline in which the the phenyl group has been substituted at position 2 by a hydroxy group. It is an anti-angiogenic compound that exerts a dose-dependent antagonism of the cysteinyl leukotriene pathway, preferentially antagonising cysteinyl leukotriene receptor 1. The major species at pH 7.3 ChEBI CHEBI:133170
      A styrylquinoline that is trans-2-styrylquinoline in which the the phenyl group has been substituted at position 2 by a hydroxy group. It is an anti-angiogenic compound that exerts a dose-dependent an tagonism of the cysteinyl leukotriene pathway, preferentially antagonising cysteinyl leukotriene receptor 1. The major species at pH 7.3 ChEBI CHEBI:133170

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

Density: 1.2±0.1 g/cm3
Boiling Point: 434.3±14.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.7±3.0 kJ/mol
Flash Point: 216.5±20.1 °C
Index of Refraction: 1.758
Molar Refractivity: 81.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.72
ACD/LogD (pH 5.5): 4.15
ACD/BCF (pH 5.5): 835.03
ACD/KOC (pH 5.5): 4279.14
ACD/LogD (pH 7.4): 4.15
ACD/BCF (pH 7.4): 838.61
ACD/KOC (pH 7.4): 4297.46
Polar Surface Area: 33 Å2
Polarizability: 32.3±0.5 10-24cm3
Surface Tension: 61.2±3.0 dyne/cm
Molar Volume: 198.4±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) =  4.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  408.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  156.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.66E-008  (Modified Grain method)
    Subcooled liquid VP: 1.04E-006 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):  24.41
       log Kow used: 4.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.80983 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.65E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.212E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.19  (KowWin est)
  Log Kaw used:  -10.171  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.361
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7456
   Biowin2 (Non-Linear Model)     :   0.6000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7091  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5306  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1352
   Biowin6 (MITI Non-Linear Model):   0.0538
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1845
 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):  0.000139 Pa (1.04E-006 mm Hg)
  Log Koa (Koawin est  ): 14.361
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0216 
       Octanol/air (Koa) model:  56.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.439 
       Mackay model           :  0.634 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  98.7787 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 106.3787 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.299 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.207 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): 0.536 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.824E+005
      Log Koc:  5.583 

 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 = 2.529 (BCF = 338.1)
       log Kow used: 4.19 (estimated)

 Volatilization from Water:
    Henry LC:  1.65E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  5.58E+008  hours   (2.325E+007 days)
    Half-Life from Model Lake : 6.087E+009  hours   (2.536E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              39.41  percent
    Total biodegradation:        0.39  percent
    Total sludge adsorption:    39.02  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       2.3e-005        1.19         1000       
   Water     10.7            900          1000       
   Soil      85.4            1.8e+003     1000       
   Sediment  3.92            8.1e+003     0          
     Persistence Time: 1.92e+003 hr

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