ChemSpider 2D Image | MFCD00157450 | C14H10Cl3NO2

MFCD00157450

  • Molecular FormulaC14H10Cl3NO2
  • Average mass330.594 Da
  • Monoisotopic mass328.977722 Da
  • ChemSpider ID204286

More details:

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

2-(4-CHLOROPHENOXY)-2',5'-DICHLOROACETANILIDE
2-(4-Chlorophenoxy)-N-(2,5-dichlorophenyl)acetamide [ACD/IUPAC Name]
2-(4-Chlorophénoxy)-N-(2,5-dichlorophényl)acétamide [French] [ACD/IUPAC Name]
2-(4-Chlorphenoxy)-N-(2,5-dichlorphenyl)acetamid [German] [ACD/IUPAC Name]
Acetamide, 2-(4-chlorophenoxy)-N-(2,5-dichlorophenyl)- [ACD/Index Name]
MFCD00157450
197160-90-0 [RN]
2-(4-Chloro-phenoxy)-N-(2,5-dichloro-phenyl)-acetamide
N-(2,5-dichlorophenyl)-2-(4-chlorophenoxy)acetamide

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

NSC33731 [DBID]
ZINC00401582 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 504.8±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 77.4±3.0 kJ/mol
    Flash Point: 259.1±30.1 °C
    Index of Refraction: 1.638
    Molar Refractivity: 81.5±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.26
    ACD/LogD (pH 5.5): 4.99
    ACD/BCF (pH 5.5): 3647.19
    ACD/KOC (pH 5.5): 12337.97
    ACD/LogD (pH 7.4): 4.99
    ACD/BCF (pH 7.4): 3646.96
    ACD/KOC (pH 7.4): 12337.20
    Polar Surface Area: 38 Å2
    Polarizability: 32.3±0.5 10-24cm3
    Surface Tension: 52.6±3.0 dyne/cm
    Molar Volume: 226.8±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) =  4.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  458.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  193.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.27E-009  (Modified Grain method)
    Subcooled liquid VP: 3.07E-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):  2.103
       log Kow used: 4.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.88615 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.69E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.090E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.20  (KowWin est)
  Log Kaw used:  -8.503  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.703
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3850
   Biowin2 (Non-Linear Model)     :   0.0577
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7365  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1573  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1759
   Biowin6 (MITI Non-Linear Model):   0.0148
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4026
 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):  4.09E-005 Pa (3.07E-007 mm Hg)
  Log Koa (Koawin est  ): 12.703
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0733 
       Octanol/air (Koa) model:  1.24 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.726 
       Mackay model           :  0.854 
       Octanol/air (Koa) model:  0.99 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.1018 E-12 cm3/molecule-sec
      Half-Life =     0.816 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.796 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.79 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2922
      Log Koc:  3.466 

 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 = 2.533 (BCF = 341.1)
       log Kow used: 4.20 (estimated)

 Volatilization from Water:
    Henry LC:  7.69E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.384E+007  hours   (5.768E+005 days)
    Half-Life from Model Lake :  1.51E+008  hours   (6.292E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              39.94  percent
    Total biodegradation:        0.40  percent
    Total sludge adsorption:    39.54  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       0.000593        19.6         1000       
   Water     3.87            4.32e+003    1000       
   Soil      93.3            8.64e+003    1000       
   Sediment  2.79            3.89e+004    0          
     Persistence Time: 8.26e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement