ChemSpider 2D Image | 2-(2,4-Dichlorophenoxy)-N-phenylacetamide | C14H11Cl2NO2

2-(2,4-Dichlorophenoxy)-N-phenylacetamide

  • Molecular FormulaC14H11Cl2NO2
  • Average mass296.149 Da
  • Monoisotopic mass295.016693 Da
  • ChemSpider ID267704

More details:

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

2-(2,4-Dichlorophenoxy)-N-phenylacetamide [ACD/IUPAC Name]
2-(2,4-Dichlorophénoxy)-N-phénylacétamide [French] [ACD/IUPAC Name]
2-(2,4-Dichlorphenoxy)-N-phenylacetamid [German] [ACD/IUPAC Name]
Acetamide, 2-(2,4-dichlorophenoxy)-N-phenyl- [ACD/Index Name]
13246-96-3 [RN]
2-(2,4-Dichloro-phenoxy)-N-phenyl-acetamide
AC1L71GM
ACETAMIDE,2-(2,4-DICHLOROPHENOXY)-N-PHENYL-
AGN-PC-0JONE9
MFCD00430567 [MDL number]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A2586/0110168 [DBID]
CBDivE_000545 [DBID]
NSC190600 [DBID]
ZINC00028120 [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: 497.5±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.5±3.0 kJ/mol
    Flash Point: 254.7±25.9 °C
    Index of Refraction: 1.631
    Molar Refractivity: 76.6±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.97
    ACD/LogD (pH 5.5): 4.20
    ACD/BCF (pH 5.5): 911.07
    ACD/KOC (pH 5.5): 4571.35
    ACD/LogD (pH 7.4): 4.20
    ACD/BCF (pH 7.4): 911.07
    ACD/KOC (pH 7.4): 4571.38
    Polar Surface Area: 38 Å2
    Polarizability: 30.4±0.5 10-24cm3
    Surface Tension: 51.3±3.0 dyne/cm
    Molar Volume: 214.8±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) =  4.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  439.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  184.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.96E-008  (Modified Grain method)
    Subcooled liquid VP: 8.93E-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):  3.937
       log Kow used: 4.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.905 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.04E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.940E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.12  (KowWin est)
  Log Kaw used:  -8.371  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.491
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7119
   Biowin2 (Non-Linear Model)     :   0.8192
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0412  (months      )
   Biowin4 (Primary Survey Model) :   3.3772  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2804
   Biowin6 (MITI Non-Linear Model):   0.0540
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8776
 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):  0.000119 Pa (8.93E-007 mm Hg)
  Log Koa (Koawin est  ): 12.491
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0252 
       Octanol/air (Koa) model:  0.76 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.476 
       Mackay model           :  0.668 
       Octanol/air (Koa) model:  0.984 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.5227 E-12 cm3/molecule-sec
      Half-Life =     0.577 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.929 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.572 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1804
      Log Koc:  3.256 

 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 = 2.470 (BCF = 295.4)
       log Kow used: 4.12 (estimated)

 Volatilization from Water:
    Henry LC:  1.04E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.688E+006  hours   (4.037E+005 days)
    Half-Life from Model Lake : 1.057E+008  hours   (4.404E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              35.83  percent
    Total biodegradation:        0.37  percent
    Total sludge adsorption:    35.46  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       0.00106         13.9         1000       
   Water     8.35            1.44e+003    1000       
   Soil      88.3            2.88e+003    1000       
   Sediment  3.35            1.3e+004     0          
     Persistence Time: 2.95e+003 hr

    Click to predict properties on the Chemicalize site


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