ChemSpider 2D Image | 1-(8-Methoxy-4-(o-tolylamino)quinolin-3-yl)butan-1-one | C21H22N2O2

1-(8-Methoxy-4-(o-tolylamino)quinolin-3-yl)butan-1-one

  • Molecular FormulaC21H22N2O2
  • Average mass334.412 Da
  • Monoisotopic mass334.168121 Da
  • ChemSpider ID2338766

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

1-(8-Methoxy-4-(o-tolylamino)quinolin-3-yl)butan-1-one
1-{8-Methoxy-4-[(2-methylphenyl)amino]-3-chinolinyl}-1-butanon [German] [ACD/IUPAC Name]
1-{8-Méthoxy-4-[(2-méthylphényl)amino]-3-quinoléinyl}-1-butanone [French] [ACD/IUPAC Name]
1-{8-Methoxy-4-[(2-methylphenyl)amino]-3-quinolinyl}-1-butanone [ACD/IUPAC Name]
1-{8-Methoxy-4-[(2-methylphenyl)amino]quinolin-3-yl}butan-1-one
115607-61-9 [RN]
1-Butanone, 1-[8-methoxy-4-[(2-methylphenyl)amino]-3-quinolinyl]- [ACD/Index Name]
1-(8-Methoxy-4-o-tolylamino-quinolin-3-yl)-butan-1-one
1-[8-METHOXY-4-[(2-METHYLPHENYL)AMINO]-3-QUINOLINYL]-1-BUTANONE
1-[8-METHOXY-4-[(2-METHYLPHENYL)AMINO]-3-QUINOLINYL]-1-BUTANONE(WXG00349)
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Skf-96067 [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: 473.2±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 73.6±3.0 kJ/mol
    Flash Point: 240.0±28.7 °C
    Index of Refraction: 1.630
    Molar Refractivity: 102.4±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 5.89
    ACD/LogD (pH 5.5): 5.03
    ACD/BCF (pH 5.5): 3896.83
    ACD/KOC (pH 5.5): 12834.58
    ACD/LogD (pH 7.4): 5.04
    ACD/BCF (pH 7.4): 4005.64
    ACD/KOC (pH 7.4): 13192.96
    Polar Surface Area: 51 Å2
    Polarizability: 40.6±0.5 10-24cm3
    Surface Tension: 48.1±3.0 dyne/cm
    Molar Volume: 287.6±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) =  5.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  473.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  199.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.87E-009  (Modified Grain method)
    Subcooled liquid VP: 1.31E-007 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):  0.1414
       log Kow used: 5.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12.353 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.81E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.819E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.54  (KowWin est)
  Log Kaw used:  -11.940  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.480
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5480
   Biowin2 (Non-Linear Model)     :   0.2185
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1697  (months      )
   Biowin4 (Primary Survey Model) :   3.2432  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0794
   Biowin6 (MITI Non-Linear Model):   0.0174
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8980
 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):  1.75E-005 Pa (1.31E-007 mm Hg)
  Log Koa (Koawin est  ): 17.480
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.172 
       Octanol/air (Koa) model:  7.41E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.861 
       Mackay model           :  0.932 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 385.2924 E-12 cm3/molecule-sec
      Half-Life =     0.028 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.988 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.897 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.61E+004
      Log Koc:  4.417 

 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 = 2.729 (BCF = 536.4)
       log Kow used: 5.54 (estimated)

 Volatilization from Water:
    Henry LC:  2.81E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.81E+010  hours   (1.588E+009 days)
    Half-Life from Model Lake : 4.157E+011  hours   (1.732E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              88.76  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.02  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       8.73e-007       0.666        1000       
   Water     3.89            1.44e+003    1000       
   Soil      60.2            2.88e+003    1000       
   Sediment  35.9            1.3e+004     0          
     Persistence Time: 4.37e+003 hr

    Click to predict properties on the Chemicalize site


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