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Search term: MF = 'C_{17}H_{16}Cl_{2}N_{2}O_{3}'
ChemSpider 2D Image | N-(3-Acetamidophenyl)-2-(2,4-dichlorophenoxy)propanamide | C17H16Cl2N2O3

N-(3-Acetamidophenyl)-2-(2,4-dichlorophenoxy)propanamide

  • Molecular FormulaC17H16Cl2N2O3
  • Average mass367.227 Da
  • Monoisotopic mass366.053802 Da
  • ChemSpider ID2681311

More details:

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

N-(3-Acetamidophenyl)-2-(2,4-dichlorophenoxy)propanamide [ACD/IUPAC Name]
N-(3-Acétamidophényl)-2-(2,4-dichlorophénoxy)propanamide [French] [ACD/IUPAC Name]
N-(3-Acetamidophenyl)-2-(2,4-dichlorphenoxy)propanamid [German] [ACD/IUPAC Name]
Propanamide, N-[3-(acetylamino)phenyl]-2-(2,4-dichlorophenoxy)- [ACD/Index Name]
(2S)-N-(3-Acetamidophenyl)-2-(2,4-dichlorophenoxy)propanamide [ACD/IUPAC Name]
353767-11-0 [RN]
AC1MPO4L
AGN-PC-0JZB9D
AKOS003304373
AKOS016620652
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/12573162 [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: 622.6±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 92.2±3.0 kJ/mol
    Flash Point: 330.4±31.5 °C
    Index of Refraction: 1.640
    Molar Refractivity: 95.4±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.74
    ACD/LogD (pH 5.5): 3.89
    ACD/BCF (pH 5.5): 536.55
    ACD/KOC (pH 5.5): 3129.39
    ACD/LogD (pH 7.4): 3.89
    ACD/BCF (pH 7.4): 536.56
    ACD/KOC (pH 7.4): 3129.41
    Polar Surface Area: 67 Å2
    Polarizability: 37.8±0.5 10-24cm3
    Surface Tension: 53.4±3.0 dyne/cm
    Molar Volume: 264.8±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) =  3.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  563.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  242.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.89E-012  (Modified Grain method)
    Subcooled liquid VP: 6.51E-010 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):  3.779
       log Kow used: 3.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2115 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.50E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.695E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.64  (KowWin est)
  Log Kaw used:  -10.991  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.631
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7601
   Biowin2 (Non-Linear Model)     :   0.8012
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8079  (months      )
   Biowin4 (Primary Survey Model) :   3.4752  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0881
   Biowin6 (MITI Non-Linear Model):   0.0096
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9192
 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):  8.68E-008 Pa (6.51E-010 mm Hg)
  Log Koa (Koawin est  ): 14.631
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  34.6 
       Octanol/air (Koa) model:  105 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  90.4089 E-12 cm3/molecule-sec
      Half-Life =     0.118 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.420 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4111
      Log Koc:  3.614 

 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 = 2.104 (BCF = 127.1)
       log Kow used: 3.64 (estimated)

 Volatilization from Water:
    Henry LC:  2.5E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.488E+009  hours   (1.87E+008 days)
    Half-Life from Model Lake : 4.896E+010  hours   (2.04E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              16.63  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    16.42  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       0.00254         2.84         1000       
   Water     9.13            1.44e+003    1000       
   Soil      89.7            2.88e+003    1000       
   Sediment  1.12            1.3e+004     0          
     Persistence Time: 2.79e+003 hr

    Click to predict properties on the Chemicalize site


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