ChemSpider 2D Image | TCMDC-124236 | C17H15ClN2O

TCMDC-124236

  • Molecular FormulaC17H15ClN2O
  • Average mass298.767 Da
  • Monoisotopic mass298.087280 Da
  • ChemSpider ID651778

More details:

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

4-Quinolinamine, N-(4-chlorophenyl)-6-methoxy-2-methyl- [ACD/Index Name]
benzenamine, 4-chloro-N-[(4E)-6-methoxy-2-methyl-4(1H)-quinolinylidene]-
N-(4-Chlorophényl)-6-méthoxy-2-méthyl-4-quinoléinamine [French] [ACD/IUPAC Name]
N-(4-Chlorophenyl)-6-methoxy-2-methyl-4-quinolinamine [ACD/IUPAC Name]
N-(4-chlorophenyl)-6-methoxy-2-methylquinolin-4-amine
N-(4-Chlorphenyl)-6-methoxy-2-methyl-4-chinolinamin [German] [ACD/IUPAC Name]
TCMDC-124236
(4-chlorophenyl)(6-methoxy-2-methyl(4-quinolyl))amine
(4-Chloro-phenyl)-(6-methoxy-2-methyl-quinolin-4-yl)-amine
313533-09-4 [RN]
More...

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

BAS 00327351 [DBID]
EU-0000926 [DBID]
ZINC00187637 [DBID]
  • Miscellaneous

    • Bio Activity:

      XC50_3D7 (uM) (Plasmodium Falciparum, Malaria): 0.946447699 GlaxoSmithKline Malaria Set

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

Density: 1.3±0.1 g/cm3
Boiling Point: 434.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 69.0±3.0 kJ/mol
Flash Point: 216.5±28.7 °C
Index of Refraction: 1.672
Molar Refractivity: 88.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 5.36
ACD/LogD (pH 5.5): 3.38
ACD/BCF (pH 5.5): 99.69
ACD/KOC (pH 5.5): 367.36
ACD/LogD (pH 7.4): 4.68
ACD/BCF (pH 7.4): 1988.47
ACD/KOC (pH 7.4): 7327.44
Polar Surface Area: 34 Å2
Polarizability: 34.9±0.5 10-24cm3
Surface Tension: 51.2±3.0 dyne/cm
Molar Volume: 235.0±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) =  4.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  422.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  170.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.3E-008  (Modified Grain method)
    Subcooled liquid VP: 2.33E-006 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):  1.177
       log Kow used: 4.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.9115 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.49E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.438E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.71  (KowWin est)
  Log Kaw used:  -9.576  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.286
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3757
   Biowin2 (Non-Linear Model)     :   0.0886
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0644  (months      )
   Biowin4 (Primary Survey Model) :   3.1515  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0254
   Biowin6 (MITI Non-Linear Model):   0.0071
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8808
 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):  0.000311 Pa (2.33E-006 mm Hg)
  Log Koa (Koawin est  ): 14.286
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00966 
       Octanol/air (Koa) model:  47.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.259 
       Mackay model           :  0.436 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 243.7554 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.527 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.347 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.994E+004
      Log Koc:  4.601 

 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 = 2.929 (BCF = 850.1)
       log Kow used: 4.71 (estimated)

 Volatilization from Water:
    Henry LC:  6.49E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.559E+008  hours   (6.497E+006 days)
    Half-Life from Model Lake : 1.701E+009  hours   (7.088E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              66.44  percent
    Total biodegradation:        0.60  percent
    Total sludge adsorption:    65.84  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       3.97e-005       1.05         1000       
   Water     7.15            1.44e+003    1000       
   Soil      81.4            2.88e+003    1000       
   Sediment  11.4            1.3e+004     0          
     Persistence Time: 3.22e+003 hr

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