ChemSpider 2D Image | 2-(2,4-Dichlorophenoxy)-N-(3-pentanyl)propanamide | C14H19Cl2NO2

2-(2,4-Dichlorophenoxy)-N-(3-pentanyl)propanamide

  • Molecular FormulaC14H19Cl2NO2
  • Average mass304.212 Da
  • Monoisotopic mass303.079285 Da
  • ChemSpider ID3375647

More details:

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

2-(2,4-Dichlorophenoxy)-N-(3-pentanyl)propanamide [ACD/IUPAC Name]
2-(2,4-Dichlorophénoxy)-N-(3-pentanyl)propanamide [French] [ACD/IUPAC Name]
2-(2,4-Dichlorphenoxy)-N-(3-pentanyl)propanamid [German] [ACD/IUPAC Name]
Propanamide, 2-(2,4-dichlorophenoxy)-N-(1-ethylpropyl)- [ACD/Index Name]
2-(2,4-dichlorophenoxy)-N-(1-ethylpropyl)propanamide
2-(2,4-Dichloro-phenoxy)-N-(1-ethyl-propyl)-propionamide
2-(2,4-dichlorophenoxy)-N-(pentan-3-yl)propanamide
2-(2,4-dichlorophenoxy)-N-pentan-3-ylpropanamide
599186-58-0 [RN]
MFCD03638267

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 449.6±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 70.8±3.0 kJ/mol
    Flash Point: 225.7±25.9 °C
    Index of Refraction: 1.518
    Molar Refractivity: 78.7±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.55
    ACD/LogD (pH 5.5): 3.99
    ACD/BCF (pH 5.5): 636.46
    ACD/KOC (pH 5.5): 3536.22
    ACD/LogD (pH 7.4): 3.99
    ACD/BCF (pH 7.4): 636.46
    ACD/KOC (pH 7.4): 3536.22
    Polar Surface Area: 38 Å2
    Polarizability: 31.2±0.5 10-24cm3
    Surface Tension: 37.4±3.0 dyne/cm
    Molar Volume: 259.6±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) =  4.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  411.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  159.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.88E-007  (Modified Grain method)
    Subcooled liquid VP: 4.48E-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):  1.289
       log Kow used: 4.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13.351 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.70E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.838E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.63  (KowWin est)
  Log Kaw used:  -7.158  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.788
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5799
   Biowin2 (Non-Linear Model)     :   0.4007
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0014  (months      )
   Biowin4 (Primary Survey Model) :   3.3607  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1647
   Biowin6 (MITI Non-Linear Model):   0.0320
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1630
 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):  0.000597 Pa (4.48E-006 mm Hg)
  Log Koa (Koawin est  ): 11.788
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00502 
       Octanol/air (Koa) model:  0.151 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.154 
       Mackay model           :  0.287 
       Octanol/air (Koa) model:  0.923 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  31.4049 E-12 cm3/molecule-sec
      Half-Life =     0.341 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.087 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.22 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6545
      Log Koc:  3.816 

 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 = 2.865 (BCF = 733.1)
       log Kow used: 4.63 (estimated)

 Volatilization from Water:
    Henry LC:  1.7E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.007E+005  hours   (2.503E+004 days)
    Half-Life from Model Lake : 6.553E+006  hours   (2.731E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              62.65  percent
    Total biodegradation:        0.57  percent
    Total sludge adsorption:    62.08  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       0.00849         8.17         1000       
   Water     7.54            1.44e+003    1000       
   Soil      82.4            2.88e+003    1000       
   Sediment  10              1.3e+004     0          
     Persistence Time: 3.07e+003 hr

    Click to predict properties on the Chemicalize site


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