ChemSpider 2D Image | N-{4-[Acetyl(methyl)amino]phenyl}-2-(2,4-dichlorophenoxy)propanamide | C18H18Cl2N2O3

N-{4-[Acetyl(methyl)amino]phenyl}-2-(2,4-dichlorophenoxy)propanamide

  • Molecular FormulaC18H18Cl2N2O3
  • Average mass381.253 Da
  • Monoisotopic mass380.069458 Da
  • ChemSpider ID3219152

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

N-{4-[Acetyl(methyl)amino]phenyl}-2-(2,4-dichlorophenoxy)propanamide [ACD/IUPAC Name]
N-{4-[Acétyl(méthyl)amino]phényl}-2-(2,4-dichlorophénoxy)propanamide [French] [ACD/IUPAC Name]
N-{4-[Acetyl(methyl)amino]phenyl}-2-(2,4-dichlorphenoxy)propanamid [German] [ACD/IUPAC Name]
Propanamide, N-[4-(acetylmethylamino)phenyl]-2-(2,4-dichlorophenoxy)- [ACD/Index Name]
(2S)-N-[4-[acetyl(methyl)amino]phenyl]-2-(2,4-dichlorophenoxy)propanamide
2-(2,4-dichlorophenoxy)-N-[4-(N-methylacetylamino)phenyl]propanamide
327071-67-0 [RN]
AC1N16Y6
AGN-PC-0JZC8I
ARONIS022954
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-329/15538155 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 582.9±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 87.1±3.0 kJ/mol
    Flash Point: 306.3±30.1 °C
    Index of Refraction: 1.625
    Molar Refractivity: 100.1±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.20
    ACD/LogD (pH 5.5): 3.54
    ACD/BCF (pH 5.5): 288.92
    ACD/KOC (pH 5.5): 2009.19
    ACD/LogD (pH 7.4): 3.54
    ACD/BCF (pH 7.4): 288.93
    ACD/KOC (pH 7.4): 2009.29
    Polar Surface Area: 59 Å2
    Polarizability: 39.7±0.5 10-24cm3
    Surface Tension: 51.5±3.0 dyne/cm
    Molar Volume: 283.3±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) =  3.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  534.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  228.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.33E-011  (Modified Grain method)
    Subcooled liquid VP: 3.6E-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):  4.358
       log Kow used: 3.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.9226 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.13E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.682E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.47  (KowWin est)
  Log Kaw used:  -9.678  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.148
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7534
   Biowin2 (Non-Linear Model)     :   0.7676
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7769  (months      )
   Biowin4 (Primary Survey Model) :   3.4550  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0468
   Biowin6 (MITI Non-Linear Model):   0.0065
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9988
 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):  4.8E-007 Pa (3.6E-009 mm Hg)
  Log Koa (Koawin est  ): 13.148
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.25 
       Octanol/air (Koa) model:  3.45 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.3940 E-12 cm3/molecule-sec
      Half-Life =     0.581 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.978 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5212
      Log Koc:  3.717 

 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 = 1.971 (BCF = 93.54)
       log Kow used: 3.47 (estimated)

 Volatilization from Water:
    Henry LC:  5.13E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.228E+008  hours   (9.285E+006 days)
    Half-Life from Model Lake : 2.431E+009  hours   (1.013E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              12.37  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.19  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       0.00882         14           1000       
   Water     9.39            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  0.749           1.3e+004     0          
     Persistence Time: 2.77e+003 hr

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