ChemSpider 2D Image | 2-(2,4-Dichlorophenoxy)-N,N-dimethylpropanamide | C11H13Cl2NO2

2-(2,4-Dichlorophenoxy)-N,N-dimethylpropanamide

  • Molecular FormulaC11H13Cl2NO2
  • Average mass262.132 Da
  • Monoisotopic mass261.032349 Da
  • ChemSpider ID2211554

More details:

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

2-(2,4-Dichlorophenoxy)-N,N-dimethylpropanamide [ACD/IUPAC Name]
2-(2,4-Dichlorophénoxy)-N,N-diméthylpropanamide [French] [ACD/IUPAC Name]
2-(2,4-Dichlorphenoxy)-N,N-dimethylpropanamid [German] [ACD/IUPAC Name]
Propanamide, 2-(2,4-dichlorophenoxy)-N,N-dimethyl- [ACD/Index Name]
2-(2,4-Dichloro-phenoxy)-N,N-dimethyl-propionamide
36984-23-3 [RN]
MFCD03638257

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 368.9±32.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 61.6±3.0 kJ/mol
    Flash Point: 176.9±25.1 °C
    Index of Refraction: 1.537
    Molar Refractivity: 65.0±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.19
    ACD/LogD (pH 5.5): 2.96
    ACD/BCF (pH 5.5): 105.48
    ACD/KOC (pH 5.5): 976.76
    ACD/LogD (pH 7.4): 2.96
    ACD/BCF (pH 7.4): 105.48
    ACD/KOC (pH 7.4): 976.76
    Polar Surface Area: 30 Å2
    Polarizability: 25.8±0.5 10-24cm3
    Surface Tension: 39.9±3.0 dyne/cm
    Molar Volume: 208.1±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) =  2.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  342.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  108.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.02E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000198 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):  159.5
       log Kow used: 2.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  310.47 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.20E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.531E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.46  (KowWin est)
  Log Kaw used:  -7.309  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.769
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6000
   Biowin2 (Non-Linear Model)     :   0.5486
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0944  (months      )
   Biowin4 (Primary Survey Model) :   3.4214  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2417
   Biowin6 (MITI Non-Linear Model):   0.0496
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0492
 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):  0.0264 Pa (0.000198 mm Hg)
  Log Koa (Koawin est  ): 9.769
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000114 
       Octanol/air (Koa) model:  0.00144 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00409 
       Mackay model           :  0.00901 
       Octanol/air (Koa) model:  0.103 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.3543 E-12 cm3/molecule-sec
      Half-Life =     0.391 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.692 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00655 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  729
      Log Koc:  2.863 

 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 = 1.197 (BCF = 15.72)
       log Kow used: 2.46 (estimated)

 Volatilization from Water:
    Henry LC:  1.2E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   7.9E+005  hours   (3.291E+004 days)
    Half-Life from Model Lake : 8.618E+006  hours   (3.591E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.99  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.89  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       0.00689         9.38         1000       
   Water     15.3            1.44e+003    1000       
   Soil      84.6            2.88e+003    1000       
   Sediment  0.122           1.3e+004     0          
     Persistence Time: 2.29e+003 hr

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