ChemSpider 2D Image | 7-[3-Pyridinyl(2-pyridinylamino)methyl]-8-quinolinol | C20H16N4O

7-[3-Pyridinyl(2-pyridinylamino)methyl]-8-quinolinol

  • Molecular FormulaC20H16N4O
  • Average mass328.367 Da
  • Monoisotopic mass328.132416 Da
  • ChemSpider ID3407058

More details:

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

7-[3-Pyridinyl(2-pyridinylamino)methyl]-8-chinolinol [German] [ACD/IUPAC Name]
7-[3-Pyridinyl(2-pyridinylamino)méthyl]-8-quinoléinol [French] [ACD/IUPAC Name]
7-[3-Pyridinyl(2-pyridinylamino)methyl]-8-quinolinol [ACD/IUPAC Name]
7-[Pyridin-3-yl(pyridin-2-ylamino)methyl]quinolin-8-ol
8-Quinolinol, 7-[3-pyridinyl(2-pyridinylamino)methyl]- [ACD/Index Name]
308298-33-1 [RN]
7-((pyridin-2-ylamino)(pyridin-3-yl)methyl)quinolin-8-ol
7-[3-pyridyl(2-pyridylamino)methyl]quinolin-8-ol
7-[pyridin-3-yl-(pyridin-2-ylamino)methyl]quinolin-8-ol
7-[Pyridin-3-yl-(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: 575.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 89.3±3.0 kJ/mol
Flash Point: 301.6±28.7 °C
Index of Refraction: 1.737
Molar Refractivity: 98.7±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.25
ACD/LogD (pH 5.5): 1.14
ACD/BCF (pH 5.5): 1.83
ACD/KOC (pH 5.5): 19.27
ACD/LogD (pH 7.4): 1.36
ACD/BCF (pH 7.4): 3.04
ACD/KOC (pH 7.4): 32.00
Polar Surface Area: 71 Å2
Polarizability: 39.1±0.5 10-24cm3
Surface Tension: 70.8±3.0 dyne/cm
Molar Volume: 245.6±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) =  2.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  503.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  214.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.84E-011  (Modified Grain method)
    Subcooled liquid VP: 2.92E-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):  3815
       log Kow used: 2.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.91111 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.20E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.217E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.60  (KowWin est)
  Log Kaw used:  -19.596  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.196
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1641
   Biowin2 (Non-Linear Model)     :   0.0027
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9666  (months      )
   Biowin4 (Primary Survey Model) :   3.2678  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3282
   Biowin6 (MITI Non-Linear Model):   0.0011
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7136
 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):  3.89E-007 Pa (2.92E-009 mm Hg)
  Log Koa (Koawin est  ): 22.196
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.71 
       Octanol/air (Koa) model:  3.85E+009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  94.3884 E-12 cm3/molecule-sec
      Half-Life =     0.113 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.360 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.89E+006
      Log Koc:  6.276 

 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 = 1.302 (BCF = 20.04)
       log Kow used: 2.60 (estimated)

 Volatilization from Water:
    Henry LC:  6.2E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.711E+018  hours   (7.13E+016 days)
    Half-Life from Model Lake : 1.867E+019  hours   (7.778E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               3.41  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.31  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       1.48e-012       2.72         1000       
   Water     13.6            1.44e+003    1000       
   Soil      86.3            2.88e+003    1000       
   Sediment  0.141           1.3e+004     0          
     Persistence Time: 2.45e+003 hr

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