ChemSpider 2D Image | 7-[(5-Chloro-2-methoxyphenyl)(3-pyridinylamino)methyl]-8-quinolinol | C22H18ClN3O2

7-[(5-Chloro-2-methoxyphenyl)(3-pyridinylamino)methyl]-8-quinolinol

  • Molecular FormulaC22H18ClN3O2
  • Average mass391.850 Da
  • Monoisotopic mass391.108765 Da
  • ChemSpider ID2249072

More details:

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

7-[(5-Chlor-2-methoxyphenyl)(3-pyridinylamino)methyl]-8-chinolinol [German] [ACD/IUPAC Name]
7-[(5-Chloro-2-méthoxyphényl)(3-pyridinylamino)méthyl]-8-quinoléinol [French] [ACD/IUPAC Name]
7-[(5-Chloro-2-methoxyphenyl)(3-pyridinylamino)methyl]-8-quinolinol [ACD/IUPAC Name]
8-Quinolinol, 7-[(5-chloro-2-methoxyphenyl)(3-pyridinylamino)methyl]- [ACD/Index Name]
7-[(5-chloro-2-methoxy-phenyl)-(3-pyridylamino)methyl]quinolin-8-ol
7-[(5-CHLORO-2-METHOXYPHENYL)(PYRIDIN-3-YLAMINO)METHYL]QUINOLIN-8-OL
7-[(5-CHLORO-2-METHOXYPHENYL)[(PYRIDIN-3-YL)AMINO]METHYL]QUINOLIN-8-OL

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

ZINC01065640 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 605.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 93.3±3.0 kJ/mol
Flash Point: 320.0±31.5 °C
Index of Refraction: 1.706
Molar Refractivity: 112.2±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.90
ACD/LogD (pH 5.5): 1.92
ACD/BCF (pH 5.5): 6.82
ACD/KOC (pH 5.5): 46.33
ACD/LogD (pH 7.4): 2.21
ACD/BCF (pH 7.4): 13.05
ACD/KOC (pH 7.4): 88.73
Polar Surface Area: 67 Å2
Polarizability: 44.5±0.5 10-24cm3
Surface Tension: 62.5±3.0 dyne/cm
Molar Volume: 288.4±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) =  3.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  540.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  231.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.68E-012  (Modified Grain method)
    Subcooled liquid VP: 2.79E-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):  6.456
       log Kow used: 3.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.047993 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.08E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.342E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.87  (KowWin est)
  Log Kaw used:  -18.070  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.940
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2380
   Biowin2 (Non-Linear Model)     :   0.0070
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7758  (months      )
   Biowin4 (Primary Survey Model) :   3.1067  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2899
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1358
 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):  3.72E-008 Pa (2.79E-010 mm Hg)
  Log Koa (Koawin est  ): 21.940
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  80.6 
       Octanol/air (Koa) model:  2.14E+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 = 101.8956 E-12 cm3/molecule-sec
      Half-Life =     0.105 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.260 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    :  2.224E+006
      Log Koc:  6.347 

 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 = 2.281 (BCF = 191.1)
       log Kow used: 3.87 (estimated)

 Volatilization from Water:
    Henry LC:  2.08E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.572E+016  hours   (2.322E+015 days)
    Half-Life from Model Lake : 6.079E+017  hours   (2.533E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              24.50  percent
    Total biodegradation:        0.28  percent
    Total sludge adsorption:    24.23  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       4.78e-010       2.52         1000       
   Water     8.66            1.44e+003    1000       
   Soil      89.5            2.88e+003    1000       
   Sediment  1.88            1.3e+004     0          
     Persistence Time: 2.9e+003 hr

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