ChemSpider 2D Image | 2-(2,4-Dichlorophenoxy)-N-[2-(4-morpholinyl)ethyl]propanamide | C15H20Cl2N2O3

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

  • Molecular FormulaC15H20Cl2N2O3
  • Average mass347.237 Da
  • Monoisotopic mass346.085083 Da
  • ChemSpider ID2186100

More details:

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

2-(2,4-Dichlorophenoxy)-N-[2-(4-morpholinyl)ethyl]propanamide [ACD/IUPAC Name]
2-(2,4-Dichlorophénoxy)-N-[2-(4-morpholinyl)éthyl]propanamide [French] [ACD/IUPAC Name]
2-(2,4-Dichlorphenoxy)-N-[2-(4-morpholinyl)ethyl]propanamid [German] [ACD/IUPAC Name]
Propanamide, 2-(2,4-dichlorophenoxy)-N-[2-(4-morpholinyl)ethyl]- [ACD/Index Name]
2-(2,4-dichlorophenoxy)-N-(2-morpholin-4-ylethyl)propanamide
2-(2,4-Dichloro-phenoxy)-N-(2-morpholin-4-yl-ethyl)-propionamide
2-(2,4-dichlorophenoxy)-N-[2-(morpholin-4-yl)ethyl]propanamide
432012-31-2 [RN]

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

BAS 06108281 [DBID]
MLS000112225 [DBID]
SMR000108139 [DBID]
TimTec1_007421 [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: 533.2±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 80.9±3.0 kJ/mol
    Flash Point: 276.3±30.1 °C
    Index of Refraction: 1.543
    Molar Refractivity: 86.5±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.13
    ACD/LogD (pH 5.5): 1.67
    ACD/BCF (pH 5.5): 6.47
    ACD/KOC (pH 5.5): 70.82
    ACD/LogD (pH 7.4): 2.59
    ACD/BCF (pH 7.4): 53.10
    ACD/KOC (pH 7.4): 581.34
    Polar Surface Area: 51 Å2
    Polarizability: 34.3±0.5 10-24cm3
    Surface Tension: 44.3±3.0 dyne/cm
    Molar Volume: 274.3±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) =  2.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  466.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  196.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.97E-009  (Modified Grain method)
    Subcooled liquid VP: 1.91E-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):  114.4
       log Kow used: 2.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18603 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.47E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.186E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.05  (KowWin est)
  Log Kaw used:  -12.996  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.046
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0068
   Biowin2 (Non-Linear Model)     :   0.0013
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6428  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0009  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0821
   Biowin6 (MITI Non-Linear Model):   0.0100
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.6502
 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):  2.55E-005 Pa (1.91E-007 mm Hg)
  Log Koa (Koawin est  ): 15.046
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.118 
       Octanol/air (Koa) model:  273 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.81 
       Mackay model           :  0.904 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 172.9523 E-12 cm3/molecule-sec
      Half-Life =     0.062 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.742 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.857 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1052
      Log Koc:  3.022 

 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 = 0.878 (BCF = 7.554)
       log Kow used: 2.05 (estimated)

 Volatilization from Water:
    Henry LC:  2.47E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.417E+011  hours   (1.84E+010 days)
    Half-Life from Model Lake : 4.819E+012  hours   (2.008E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.29  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.20  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       7.54e-008       1.48         1000       
   Water     22              4.32e+003    1000       
   Soil      77.9            8.64e+003    1000       
   Sediment  0.0951          3.89e+004    0          
     Persistence Time: 3.15e+003 hr

    Click to predict properties on the Chemicalize site


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