ChemSpider 2D Image | 2-(2,4-Dichlorophenoxy)-N-(6-methoxy-8-quinolinyl)acetamide | C18H14Cl2N2O3

2-(2,4-Dichlorophenoxy)-N-(6-methoxy-8-quinolinyl)acetamide

  • Molecular FormulaC18H14Cl2N2O3
  • Average mass377.221 Da
  • Monoisotopic mass376.038147 Da
  • ChemSpider ID941508

More details:

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

2-(2,4-Dichlorophénoxy)-N-(6-méthoxy-8-quinoléinyl)acétamide [French] [ACD/IUPAC Name]
2-(2,4-Dichlorophenoxy)-N-(6-methoxy-8-quinolinyl)acetamide [ACD/IUPAC Name]
2-(2,4-dichlorophenoxy)-N-(6-methoxyquinolin-8-yl)acetamide
2-(2,4-Dichlorphenoxy)-N-(6-methoxy-8-chinolinyl)acetamid [German] [ACD/IUPAC Name]
Acetamide, 2-(2,4-dichlorophenoxy)-N-(6-methoxy-8-quinolinyl)- [ACD/Index Name]
2-(2,4-dichlorophenoxy)-N-(6-methoxy(8-quinolyl))acetamide
2-(2,4-Dichloro-phenoxy)-N-(6-methoxy-quinolin-8-yl)-acetamide
312274-70-7 [RN]

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

A1727/0073482 [DBID]
AG-205/11846091 [DBID]
BAS 00745300 [DBID]
BIM-0029245.P001 [DBID]
CBMicro_029326 [DBID]
ZINC00831584 [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: 613.2±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 91.0±3.0 kJ/mol
    Flash Point: 324.7±31.5 °C
    Index of Refraction: 1.668
    Molar Refractivity: 99.2±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 5.32
    ACD/LogD (pH 5.5): 4.92
    ACD/BCF (pH 5.5): 3233.39
    ACD/KOC (pH 5.5): 11317.99
    ACD/LogD (pH 7.4): 4.92
    ACD/BCF (pH 7.4): 3233.99
    ACD/KOC (pH 7.4): 11320.08
    Polar Surface Area: 60 Å2
    Polarizability: 39.3±0.5 10-24cm3
    Surface Tension: 56.4±3.0 dyne/cm
    Molar Volume: 266.2±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) =  5.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  539.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  231.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.64E-011  (Modified Grain method)
    Subcooled liquid VP: 2.71E-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):  0.1698
       log Kow used: 5.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.5697 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.85E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.794E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.15  (KowWin est)
  Log Kaw used:  -13.494  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.644
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6771
   Biowin2 (Non-Linear Model)     :   0.6919
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7819  (months      )
   Biowin4 (Primary Survey Model) :   3.3325  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2349
   Biowin6 (MITI Non-Linear Model):   0.0206
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9973
 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):  3.61E-007 Pa (2.71E-009 mm Hg)
  Log Koa (Koawin est  ): 18.644
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.3 
       Octanol/air (Koa) model:  1.08E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  72.3283 E-12 cm3/molecule-sec
      Half-Life =     0.148 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.775 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.71E+004
      Log Koc:  4.940 

 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 = 3.264 (BCF = 1836)
       log Kow used: 5.15 (estimated)

 Volatilization from Water:
    Henry LC:  7.85E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.449E+012  hours   (6.036E+010 days)
    Half-Life from Model Lake :  1.58E+013  hours   (6.585E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              81.93  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    81.22  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       1.46e-006       3.55         1000       
   Water     5.55            1.44e+003    1000       
   Soil      71.1            2.88e+003    1000       
   Sediment  23.4            1.3e+004     0          
     Persistence Time: 3.7e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement