ChemSpider 2D Image | 2-(2,4-Dichlorophenoxy)-N-[2-(dimethylamino)ethyl]propanamide | C13H18Cl2N2O2

2-(2,4-Dichlorophenoxy)-N-[2-(dimethylamino)ethyl]propanamide

  • Molecular FormulaC13H18Cl2N2O2
  • Average mass305.200 Da
  • Monoisotopic mass304.074524 Da
  • ChemSpider ID2137322

More details:

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

2-(2,4-Dichlorophenoxy)-N-[2-(dimethylamino)ethyl]propanamide [ACD/IUPAC Name]
2-(2,4-Dichlorophénoxy)-N-[2-(diméthylamino)éthyl]propanamide [French] [ACD/IUPAC Name]
2-(2,4-Dichlorphenoxy)-N-[2-(dimethylamino)ethyl]propanamid [German] [ACD/IUPAC Name]
Propanamide, 2-(2,4-dichlorophenoxy)-N-[2-(dimethylamino)ethyl]- [ACD/Index Name]
2-(2,4-Dichloro-phenoxy)-N-(2-dimethylamino-ethyl)-propionamide
332038-32-1 [RN]

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

BAS 03193786 [DBID]
BIM-0009332.P001 [DBID]
CBMicro_009449 [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: 457.2±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 71.7±3.0 kJ/mol
    Flash Point: 230.3±28.7 °C
    Index of Refraction: 1.535
    Molar Refractivity: 77.8±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.77
    ACD/LogD (pH 5.5): 0.88
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 6.45
    ACD/LogD (pH 7.4): 2.58
    ACD/BCF (pH 7.4): 38.74
    ACD/KOC (pH 7.4): 323.95
    Polar Surface Area: 42 Å2
    Polarizability: 30.9±0.5 10-24cm3
    Surface Tension: 40.5±3.0 dyne/cm
    Molar Volume: 249.9±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) =  2.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  417.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  169.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.84E-008  (Modified Grain method)
    Subcooled liquid VP: 3.08E-006 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):  95.06
       log Kow used: 2.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4166.3 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.61E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.157E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.44  (KowWin est)
  Log Kaw used:  -10.831  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.271
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3742
   Biowin2 (Non-Linear Model)     :   0.0666
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7444  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0713  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1276
   Biowin6 (MITI Non-Linear Model):   0.0151
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0721
 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):  0.000411 Pa (3.08E-006 mm Hg)
  Log Koa (Koawin est  ): 13.271
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00731 
       Octanol/air (Koa) model:  4.58 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.209 
       Mackay model           :  0.369 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 100.6628 E-12 cm3/molecule-sec
      Half-Life =     0.106 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.275 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.289 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2529
      Log Koc:  3.403 

 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 = 1.176 (BCF = 15)
       log Kow used: 2.44 (estimated)

 Volatilization from Water:
    Henry LC:  3.61E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.833E+009  hours   (1.181E+008 days)
    Half-Life from Model Lake : 3.091E+010  hours   (1.288E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.94  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.84  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       1.47e-006       2.55         1000       
   Water     13.3            4.32e+003    1000       
   Soil      86.6            8.64e+003    1000       
   Sediment  0.107           3.89e+004    0          
     Persistence Time: 4.48e+003 hr

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