ChemSpider 2D Image | 7-{[(4-Chlorophenyl)amino](2-pyridinyl)methyl}-8-quinolinol | C21H16ClN3O

7-{[(4-Chlorophenyl)amino](2-pyridinyl)methyl}-8-quinolinol

  • Molecular FormulaC21H16ClN3O
  • Average mass361.824 Da
  • Monoisotopic mass361.098175 Da
  • ChemSpider ID2850290

More details:

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

7-{[(4-Chlorophényl)amino](2-pyridinyl)méthyl}-8-quinoléinol [French] [ACD/IUPAC Name]
7-{[(4-Chlorophenyl)amino](2-pyridinyl)methyl}-8-quinolinol [ACD/IUPAC Name]
7-{[(4-Chlorophenyl)amino](pyridin-2-yl)methyl}quinolin-8-ol
7-{[(4-Chlorphenyl)amino](2-pyridinyl)methyl}-8-chinolinol [German] [ACD/IUPAC Name]
8-Quinolinol, 7-[[(4-chlorophenyl)amino]-2-pyridinylmethyl]- [ACD/Index Name]
33495-41-9 [RN]
7-(((4-chlorophenyl)amino)(pyridin-2-yl)methyl)quinolin-8-ol
7-[(4-chloroanilino)-pyridin-2-ylmethyl]quinolin-8-ol
7-[(4-Chloro-phenylamino)-pyridin-2-yl-methyl]-quinolin-8-ol
7-{[(4-chlorophenyl)amino]-2-pyridylmethyl}quinolin-8-ol
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.4±0.1 g/cm3
    Boiling Point: 576.5±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 89.5±3.0 kJ/mol
    Flash Point: 302.5±28.7 °C
    Index of Refraction: 1.730
    Molar Refractivity: 105.6±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.56
    ACD/LogD (pH 5.5): 2.48
    ACD/BCF (pH 5.5): 21.38
    ACD/KOC (pH 5.5): 127.29
    ACD/LogD (pH 7.4): 2.49
    ACD/BCF (pH 7.4): 21.72
    ACD/KOC (pH 7.4): 129.30
    Polar Surface Area: 58 Å2
    Polarizability: 41.8±0.5 10-24cm3
    Surface Tension: 66.2±3.0 dyne/cm
    Molar Volume: 264.4±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) =  3.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  516.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  220.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.03E-011  (Modified Grain method)
    Subcooled liquid VP: 1.26E-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):  230.7
       log Kow used: 3.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.094177 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.51E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.126E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.79  (KowWin est)
  Log Kaw used:  -16.843  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.633
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1204
   Biowin2 (Non-Linear Model)     :   0.0011
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9002  (months      )
   Biowin4 (Primary Survey Model) :   3.0729  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3880
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3297
 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):  1.68E-007 Pa (1.26E-009 mm Hg)
  Log Koa (Koawin est  ): 20.633
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  17.9 
       Octanol/air (Koa) model:  1.05E+008 
   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 =  98.7486 E-12 cm3/molecule-sec
      Half-Life =     0.108 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.300 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  3.061E+006
      Log Koc:  6.486 

 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 = 2.219 (BCF = 165.5)
       log Kow used: 3.79 (estimated)

 Volatilization from Water:
    Henry LC:  3.51E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.173E+015  hours   (1.322E+014 days)
    Half-Life from Model Lake : 3.461E+016  hours   (1.442E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              21.47  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    21.22  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       1.7e-009        2.6          1000       
   Water     8.76            1.44e+003    1000       
   Soil      89.7            2.88e+003    1000       
   Sediment  1.56            1.3e+004     0          
     Persistence Time: 2.88e+003 hr

    Click to predict properties on the Chemicalize site


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