ChemSpider 2D Image | 2-Methyl-7-{(6-methyl-2-pyridinyl)[(6-methyl-2-pyridinyl)amino]methyl}-8-quinolinol | C23H22N4O

2-Methyl-7-{(6-methyl-2-pyridinyl)[(6-methyl-2-pyridinyl)amino]methyl}-8-quinolinol

  • Molecular FormulaC23H22N4O
  • Average mass370.447 Da
  • Monoisotopic mass370.179352 Da
  • ChemSpider ID2169390

More details:

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

2-Methyl-7-{(6-methyl-2-pyridinyl)[(6-methyl-2-pyridinyl)amino]methyl}-8-chinolinol [German] [ACD/IUPAC Name]
2-Méthyl-7-{(6-méthyl-2-pyridinyl)[(6-méthyl-2-pyridinyl)amino]méthyl}-8-quinoléinol [French] [ACD/IUPAC Name]
2-Methyl-7-{(6-methyl-2-pyridinyl)[(6-methyl-2-pyridinyl)amino]methyl}-8-quinolinol [ACD/IUPAC Name]
8-Quinolinol, 2-methyl-7-[(6-methyl-2-pyridinyl)[(6-methyl-2-pyridinyl)amino]methyl]- [ACD/Index Name]
2-METHYL-7-((6-METHYL-2-PYRIDINYL)[(6-METHYL-2-PYRIDINYL)AMINO]METHYL)-8-QUINOLINOL
2-Methyl-7-[(6-methyl-pyridin-2-yl)-(6-methyl-pyridin-2-ylamino)-methyl]-quinolin-8-ol
2-methyl-7-[(6-methylpyridin-2-yl)-[(6-methylpyridin-2-yl)amino]methyl]quinolin-8-ol
2-METHYL-7-[(6-METHYLPYRIDIN-2-YL)[(6-METHYLPYRIDIN-2-YL)AMINO]METHYL]QUINOLIN-8-OL
2-methyl-7-{(6-methylpyridin-2-yl)[(6-methylpyridin-2-yl)amino]methyl}quinolin-8-ol
354785-79-8 [RN]

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

EU-0013205 [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: 554.6±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 86.7±3.0 kJ/mol
    Flash Point: 289.2±28.7 °C
    Index of Refraction: 1.695
    Molar Refractivity: 113.2±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.63
    ACD/LogD (pH 5.5): 1.91
    ACD/BCF (pH 5.5): 5.45
    ACD/KOC (pH 5.5): 31.14
    ACD/LogD (pH 7.4): 2.31
    ACD/BCF (pH 7.4): 13.57
    ACD/KOC (pH 7.4): 77.62
    Polar Surface Area: 71 Å2
    Polarizability: 44.9±0.5 10-24cm3
    Surface Tension: 61.7±3.0 dyne/cm
    Molar Volume: 294.5±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) =  4.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  537.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  230.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.98E-012  (Modified Grain method)
    Subcooled liquid VP: 3.19E-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):  84.2
       log Kow used: 4.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.027281 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.34E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.146E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.24  (KowWin est)
  Log Kaw used:  -19.467  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.707
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3081
   Biowin2 (Non-Linear Model)     :   0.0082
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6490  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0015  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3536
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1154
 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):  4.25E-008 Pa (3.19E-010 mm Hg)
  Log Koa (Koawin est  ): 23.707
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  70.5 
       Octanol/air (Koa) model:  1.25E+011 
   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 = 162.2893 E-12 cm3/molecule-sec
      Half-Life =     0.066 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.791 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    :  8.028E+006
      Log Koc:  6.905 

 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 = 2.566 (BCF = 368.3)
       log Kow used: 4.24 (estimated)

 Volatilization from Water:
    Henry LC:  8.34E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.351E+018  hours   (5.63E+016 days)
    Half-Life from Model Lake : 1.474E+019  hours   (6.142E+017 days)

 Removal In Wastewater Treatment:
    Total removal:              42.05  percent
    Total biodegradation:        0.41  percent
    Total sludge adsorption:    41.63  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       5.79e-012       1.58         1000       
   Water     3.82            4.32e+003    1000       
   Soil      93.1            8.64e+003    1000       
   Sediment  3.06            3.89e+004    0          
     Persistence Time: 8.32e+003 hr

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