ChemSpider 2D Image | 7-[(3,4-Dimethoxyphenyl)(2-pyridinylamino)methyl]-8-quinolinol | C23H21N3O3

7-[(3,4-Dimethoxyphenyl)(2-pyridinylamino)methyl]-8-quinolinol

  • Molecular FormulaC23H21N3O3
  • Average mass387.431 Da
  • Monoisotopic mass387.158295 Da
  • ChemSpider ID2169643

More details:

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

7-[(3,4-Dimethoxyphenyl)(2-pyridinylamino)methyl]-8-chinolinol [German] [ACD/IUPAC Name]
7-[(3,4-Diméthoxyphényl)(2-pyridinylamino)méthyl]-8-quinoléinol [French] [ACD/IUPAC Name]
7-[(3,4-Dimethoxyphenyl)(2-pyridinylamino)methyl]-8-quinolinol [ACD/IUPAC Name]
7-[(3,4-Dimethoxyphenyl)(pyridin-2-ylamino)methyl]quinolin-8-ol
8-Quinolinol, 7-[(3,4-dimethoxyphenyl)(2-pyridinylamino)methyl]- [ACD/Index Name]
352706-12-8 [RN]
7-((3,4-dimethoxyphenyl)(pyridin-2-ylamino)methyl)quinolin-8-ol
7-[(3,4-dimethoxyphenyl)(2-pyridylamino)methyl]quinolin-8-ol
7-[(3,4-dimethoxyphenyl)-(pyridin-2-ylamino)methyl]quinolin-8-ol
7-[(3,4-Dimethoxy-phenyl)-(pyridin-2-ylamino)-methyl]-quinolin-8-ol
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 593.8±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 91.8±3.0 kJ/mol
    Flash Point: 312.9±30.1 °C
    Index of Refraction: 1.684
    Molar Refractivity: 114.0±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.48
    ACD/LogD (pH 5.5): 2.14
    ACD/BCF (pH 5.5): 10.00
    ACD/KOC (pH 5.5): 61.30
    ACD/LogD (pH 7.4): 2.42
    ACD/BCF (pH 7.4): 19.07
    ACD/KOC (pH 7.4): 116.83
    Polar Surface Area: 77 Å2
    Polarizability: 45.2±0.5 10-24cm3
    Surface Tension: 58.7±3.0 dyne/cm
    Molar Volume: 300.4±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) =  3.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  545.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  233.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.15E-012  (Modified Grain method)
    Subcooled liquid VP: 2.03E-010 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):  16.27
       log Kow used: 3.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.10984 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.66E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.603E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.43  (KowWin est)
  Log Kaw used:  -19.168  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.598
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5544
   Biowin2 (Non-Linear Model)     :   0.3469
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9340  (months      )
   Biowin4 (Primary Survey Model) :   3.3556  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0873
   Biowin6 (MITI Non-Linear Model):   0.0042
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3649
 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):  2.71E-008 Pa (2.03E-010 mm Hg)
  Log Koa (Koawin est  ): 22.598
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  111 
       Octanol/air (Koa) model:  9.73E+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 = 139.3004 E-12 cm3/molecule-sec
      Half-Life =     0.077 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.921 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    :  9.774E+005
      Log Koc:  5.990 

 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 = 1.944 (BCF = 87.85)
       log Kow used: 3.43 (estimated)

 Volatilization from Water:
    Henry LC:  1.66E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.942E+017  hours   (2.893E+016 days)
    Half-Life from Model Lake : 7.573E+018  hours   (3.156E+017 days)

 Removal In Wastewater Treatment:
    Total removal:              11.53  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.36  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       5.44e-011       1.84         1000       
   Water     9.33            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.673           1.3e+004     0          
     Persistence Time: 2.81e+003 hr

    Click to predict properties on the Chemicalize site


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