ChemSpider 2D Image | 2-{[2-(2,4-Dichlorophenoxy)propanoyl]amino}-N,N-dimethylbenzamide | C18H18Cl2N2O3

2-{[2-(2,4-Dichlorophenoxy)propanoyl]amino}-N,N-dimethylbenzamide

  • Molecular FormulaC18H18Cl2N2O3
  • Average mass381.253 Da
  • Monoisotopic mass380.069458 Da
  • ChemSpider ID4123914

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

2-{[2-(2,4-Dichlorophenoxy)propanoyl]amino}-N,N-dimethylbenzamide [ACD/IUPAC Name]
2-{[2-(2,4-Dichlorophénoxy)propanoyl]amino}-N,N-diméthylbenzamide [French] [ACD/IUPAC Name]
2-{[2-(2,4-Dichlorphenoxy)propanoyl]amino}-N,N-dimethylbenzamid [German] [ACD/IUPAC Name]
Benzamide, 2-[[2-(2,4-dichlorophenoxy)-1-oxopropyl]amino]-N,N-dimethyl- [ACD/Index Name]
2-(2,4-dichlorophenoxy)-N-[2-(N,N-dimethylcarbamoyl)phenyl]propanamide
2-[2-(2,4-dichlorophenoxy)propanoylamino]-N,N-dimethylbenzamide
2-[2-(2,4-Dichloro-phenoxy)-propionylamino]-N,N-dimethyl-benzamide
815613-96-8 [RN]
AC1NKRU9
AGN-PC-066WMM
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-329/43386117 [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: 594.8±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 88.7±3.0 kJ/mol
    Flash Point: 313.5±30.1 °C
    Index of Refraction: 1.610
    Molar Refractivity: 99.5±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.66
    ACD/LogD (pH 5.5): 4.35
    ACD/BCF (pH 5.5): 1196.89
    ACD/KOC (pH 5.5): 5557.39
    ACD/LogD (pH 7.4): 4.35
    ACD/BCF (pH 7.4): 1196.89
    ACD/KOC (pH 7.4): 5557.37
    Polar Surface Area: 59 Å2
    Polarizability: 39.5±0.5 10-24cm3
    Surface Tension: 49.9±3.0 dyne/cm
    Molar Volume: 287.0±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) =  3.89

 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):  1.904
       log Kow used: 3.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.1477 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.33E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.139E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.89  (KowWin est)
  Log Kaw used:  -10.752  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.642
      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  ): 14.642
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.25 
       Octanol/air (Koa) model:  108 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  38.6730 E-12 cm3/molecule-sec
      Half-Life =     0.277 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.319 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    :  1633
      Log Koc:  3.213 

 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 = 2.295 (BCF = 197.3)
       log Kow used: 3.89 (estimated)

 Volatilization from Water:
    Henry LC:  4.33E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.64E+009  hours   (1.1E+008 days)
    Half-Life from Model Lake :  2.88E+010  hours   (1.2E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              25.31  percent
    Total biodegradation:        0.28  percent
    Total sludge adsorption:    25.02  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       0.000755        6.64         1000       
   Water     8.65            1.44e+003    1000       
   Soil      89.4            2.88e+003    1000       
   Sediment  1.98            1.3e+004     0          
     Persistence Time: 2.89e+003 hr

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