ChemSpider 2D Image | 2-(2,4-Dichlorophenoxy)-N-(4-ethoxy-2-nitrophenyl)propanamide | C17H16Cl2N2O5

2-(2,4-Dichlorophenoxy)-N-(4-ethoxy-2-nitrophenyl)propanamide

  • Molecular FormulaC17H16Cl2N2O5
  • Average mass399.225 Da
  • Monoisotopic mass398.043640 Da
  • ChemSpider ID2204799

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

2-(2,4-Dichlorophenoxy)-N-(4-ethoxy-2-nitrophenyl)propanamide [ACD/IUPAC Name]
2-(2,4-Dichlorophénoxy)-N-(4-éthoxy-2-nitrophényl)propanamide [French] [ACD/IUPAC Name]
2-(2,4-Dichlorphenoxy)-N-(4-ethoxy-2-nitrophenyl)propanamid [German] [ACD/IUPAC Name]
Propanamide, 2-(2,4-dichlorophenoxy)-N-(4-ethoxy-2-nitrophenyl)- [ACD/Index Name]
2-(2,4-Dichloro-phenoxy)-N-(4-ethoxy-2-nitro-phenyl)-propionamide
2-(2,4-dichlorophenoxy)-N-{4-ethoxy-2-nitrophenyl}propanamide
560103-01-7 [RN]
AC1MG70M
AGN-PC-0KMSVG
AKOS003296603
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/12385649 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 598.7±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 89.2±3.0 kJ/mol
    Flash Point: 315.9±30.1 °C
    Index of Refraction: 1.614
    Molar Refractivity: 99.0±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 5.09
    ACD/LogD (pH 5.5): 5.11
    ACD/BCF (pH 5.5): 4496.28
    ACD/KOC (pH 5.5): 14331.95
    ACD/LogD (pH 7.4): 5.11
    ACD/BCF (pH 7.4): 4495.88
    ACD/KOC (pH 7.4): 14330.66
    Polar Surface Area: 93 Å2
    Polarizability: 39.3±0.5 10-24cm3
    Surface Tension: 52.3±3.0 dyne/cm
    Molar Volume: 284.0±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) =  5.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  535.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  228.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.26E-011  (Modified Grain method)
    Subcooled liquid VP: 3.52E-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):  0.05793
       log Kow used: 5.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.14078 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.34E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.049E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.08  (KowWin est)
  Log Kaw used:  -10.418  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.498
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3616
   Biowin2 (Non-Linear Model)     :   0.1179
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5637  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1924  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0849
   Biowin6 (MITI Non-Linear Model):   0.0007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2660
 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):  4.69E-007 Pa (3.52E-009 mm Hg)
  Log Koa (Koawin est  ): 15.498
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.39 
       Octanol/air (Koa) model:  773 
   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 =  18.7548 E-12 cm3/molecule-sec
      Half-Life =     0.570 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.844 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    :  4610
      Log Koc:  3.664 

 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 = 3.211 (BCF = 1626)
       log Kow used: 5.08 (estimated)

 Volatilization from Water:
    Henry LC:  9.34E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.253E+009  hours   (5.219E+007 days)
    Half-Life from Model Lake : 1.366E+010  hours   (5.693E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              80.08  percent
    Total biodegradation:        0.69  percent
    Total sludge adsorption:    79.39  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       0.0005          13.7         1000       
   Water     2.77            4.32e+003    1000       
   Soil      81.2            8.64e+003    1000       
   Sediment  16              3.89e+004    0          
     Persistence Time: 9.65e+003 hr

    Click to predict properties on the Chemicalize site


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