ChemSpider 2D Image | 4-(4-Chloro-2-methylphenoxy)-N-(4-methyl-2-pyridinyl)butanamide | C17H19ClN2O2

4-(4-Chloro-2-methylphenoxy)-N-(4-methyl-2-pyridinyl)butanamide

  • Molecular FormulaC17H19ClN2O2
  • Average mass318.798 Da
  • Monoisotopic mass318.113495 Da
  • ChemSpider ID2400251

More details:

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

4-(4-Chlor-2-methylphenoxy)-N-(4-methyl-2-pyridinyl)butanamid [German] [ACD/IUPAC Name]
4-(4-Chloro-2-methylphenoxy)-N-(4-methyl-2-pyridinyl)butanamide [ACD/IUPAC Name]
4-(4-Chloro-2-méthylphénoxy)-N-(4-méthyl-2-pyridinyl)butanamide [French] [ACD/IUPAC Name]
Butanamide, 4-(4-chloro-2-methylphenoxy)-N-(4-methyl-2-pyridinyl)- [ACD/Index Name]
353468-03-8 [RN]
4-(4-chloro-2-methylphenoxy)-N-(4-methyl(2-pyridyl))butanamide
4-(4-chloro-2-methyl-phenoxy)-N-(4-methyl-2-pyridyl)butyramide
4-(4-chloro-2-methylphenoxy)-N-(4-methylpyridin-2-yl)butanamide
4-(4-Chloro-2-methyl-phenoxy)-N-(4-methyl-pyridin-2-yl)-butyramide
MFCD01329746

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

BAS 03590013 [DBID]
ZINC02795836 [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: 535.8±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.2±3.0 kJ/mol
    Flash Point: 277.8±30.1 °C
    Index of Refraction: 1.593
    Molar Refractivity: 88.7±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.31
    ACD/LogD (pH 5.5): 4.12
    ACD/BCF (pH 5.5): 792.56
    ACD/KOC (pH 5.5): 4087.97
    ACD/LogD (pH 7.4): 4.14
    ACD/BCF (pH 7.4): 826.34
    ACD/KOC (pH 7.4): 4262.22
    Polar Surface Area: 51 Å2
    Polarizability: 35.2±0.5 10-24cm3
    Surface Tension: 47.8±3.0 dyne/cm
    Molar Volume: 261.6±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) =  4.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  472.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  199.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.91E-009  (Modified Grain method)
    Subcooled liquid VP: 1.34E-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):  1.554
       log Kow used: 4.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  28.324 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.56E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.156E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.43  (KowWin est)
  Log Kaw used:  -11.643  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.073
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7102
   Biowin2 (Non-Linear Model)     :   0.7154
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8119  (months      )
   Biowin4 (Primary Survey Model) :   3.3492  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3387
   Biowin6 (MITI Non-Linear Model):   0.0742
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5531
 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):  1.79E-005 Pa (1.34E-007 mm Hg)
  Log Koa (Koawin est  ): 16.073
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.168 
       Octanol/air (Koa) model:  2.9E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.858 
       Mackay model           :  0.931 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  34.7381 E-12 cm3/molecule-sec
      Half-Life =     0.308 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.695 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.895 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9939
      Log Koc:  3.997 

 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 = 2.715 (BCF = 518.5)
       log Kow used: 4.43 (estimated)

 Volatilization from Water:
    Henry LC:  5.56E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.88E+010  hours   (7.834E+008 days)
    Half-Life from Model Lake : 2.051E+011  hours   (8.546E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              52.30  percent
    Total biodegradation:        0.49  percent
    Total sludge adsorption:    51.80  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       2.43e-006       7.39         1000       
   Water     7.82            1.44e+003    1000       
   Soil      85.6            2.88e+003    1000       
   Sediment  6.56            1.3e+004     0          
     Persistence Time: 3.06e+003 hr

    Click to predict properties on the Chemicalize site


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