ChemSpider 2D Image | 2-Methyl-7-{[(6-methyl-2-pyridinyl)amino](3,4,5-trimethoxyphenyl)methyl}-8-quinolinol | C26H27N3O4

2-Methyl-7-{[(6-methyl-2-pyridinyl)amino](3,4,5-trimethoxyphenyl)methyl}-8-quinolinol

  • Molecular FormulaC26H27N3O4
  • Average mass445.510 Da
  • Monoisotopic mass445.200165 Da
  • ChemSpider ID2169983

More details:

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

2-Methyl-7-{[(6-methyl-2-pyridinyl)amino](3,4,5-trimethoxyphenyl)methyl}-8-chinolinol [German] [ACD/IUPAC Name]
2-Méthyl-7-{[(6-méthyl-2-pyridinyl)amino](3,4,5-triméthoxyphényl)méthyl}-8-quinoléinol [French] [ACD/IUPAC Name]
2-Methyl-7-{[(6-methyl-2-pyridinyl)amino](3,4,5-trimethoxyphenyl)methyl}-8-quinolinol [ACD/IUPAC Name]
8-Quinolinol, 2-methyl-7-[[(6-methyl-2-pyridinyl)amino](3,4,5-trimethoxyphenyl)methyl]- [ACD/Index Name]
2-Methyl-7-[(6-methyl-pyridin-2-ylamino)-(3,4,5-trimethoxy-phenyl)-methyl]-quinolin-8-ol
2-methyl-7-[[(6-methyl-2-pyridinyl)amino](3,4,5-trimethoxyphenyl)methyl]-8-quinolinol
2-methyl-7-{[(6-methylpyridin-2-yl)amino](3,4,5-trimethoxyphenyl)methyl}quinolin-8-ol

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

AN-655/14767002 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 615.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 94.6±3.0 kJ/mol
Flash Point: 325.9±31.5 °C
Index of Refraction: 1.651
Molar Refractivity: 130.3±0.3 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.10
ACD/LogD (pH 5.5): 2.21
ACD/BCF (pH 5.5): 8.97
ACD/KOC (pH 5.5): 43.57
ACD/LogD (pH 7.4): 2.61
ACD/BCF (pH 7.4): 22.95
ACD/KOC (pH 7.4): 111.43
Polar Surface Area: 86 Å2
Polarizability: 51.7±0.5 10-24cm3
Surface Tension: 53.1±3.0 dyne/cm
Molar Volume: 357.0±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) =  4.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  591.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  255.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.01E-014  (Modified Grain method)
    Subcooled liquid VP: 9.84E-012 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):  1.069
       log Kow used: 4.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0052882 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.20E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.651E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.39  (KowWin est)
  Log Kaw used:  -20.309  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.699
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7680
   Biowin2 (Non-Linear Model)     :   0.8749
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5978  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2118  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0062
   Biowin6 (MITI Non-Linear Model):   0.0039
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0061
 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):  1.31E-009 Pa (9.84E-012 mm Hg)
  Log Koa (Koawin est  ): 24.699
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.29E+003 
       Octanol/air (Koa) model:  1.23E+012 
   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 = 341.2185 E-12 cm3/molecule-sec
      Half-Life =     0.031 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.569 Min
   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    :  8.191E+006
      Log Koc:  6.913 

 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 = 2.683 (BCF = 482.4)
       log Kow used: 4.39 (estimated)

 Volatilization from Water:
    Henry LC:  1.2E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.03E+019  hours   (4.291E+017 days)
    Half-Life from Model Lake : 1.123E+020  hours   (4.681E+018 days)

 Removal In Wastewater Treatment:
    Total removal:              50.14  percent
    Total biodegradation:        0.48  percent
    Total sludge adsorption:    49.66  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       3.04e-011       0.752        1000       
   Water     3.68            4.32e+003    1000       
   Soil      92              8.64e+003    1000       
   Sediment  4.29            3.89e+004    0          
     Persistence Time: 8.46e+003 hr

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