ChemSpider 2D Image | N-(3,4-Dichlorophenyl)-2-(4-formyl-2-methoxyphenoxy)acetamide | C16H13Cl2NO4

N-(3,4-Dichlorophenyl)-2-(4-formyl-2-methoxyphenoxy)acetamide

  • Molecular FormulaC16H13Cl2NO4
  • Average mass354.185 Da
  • Monoisotopic mass353.022156 Da
  • ChemSpider ID950963

More details:

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

Acetamide, N-(3,4-dichlorophenyl)-2-(4-formyl-2-methoxyphenoxy)- [ACD/Index Name]
N-(3,4-Dichlorophenyl)-2-(4-formyl-2-methoxyphenoxy)acetamide [ACD/IUPAC Name]
N-(3,4-Dichlorophényl)-2-(4-formyl-2-méthoxyphénoxy)acétamide [French] [ACD/IUPAC Name]
N-(3,4-Dichlorphenyl)-2-(4-formyl-2-methoxyphenoxy)acetamid [German] [ACD/IUPAC Name]
247592-89-8 [RN]
N-(3,4-Dichloro-Phenyl)-2-(4-Formyl-2-Methoxy-Phenoxy)-Acetamide
N-(3,4-DICHLORO-PHENYL)-2-(4-FORMYL-2-METHOXY-PHENOXY)ACETAMIDE
VS-12691

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

BAS 01157942 [DBID]
MFCD01860821 [DBID]
ZINC00852508 [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: 578.4±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 86.6±3.0 kJ/mol
    Flash Point: 303.6±30.1 °C
    Index of Refraction: 1.638
    Molar Refractivity: 90.0±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.77
    ACD/LogD (pH 5.5): 3.62
    ACD/BCF (pH 5.5): 329.94
    ACD/KOC (pH 5.5): 2209.54
    ACD/LogD (pH 7.4): 3.62
    ACD/BCF (pH 7.4): 329.92
    ACD/KOC (pH 7.4): 2209.43
    Polar Surface Area: 65 Å2
    Polarizability: 35.7±0.5 10-24cm3
    Surface Tension: 53.2±3.0 dyne/cm
    Molar Volume: 250.5±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) =  3.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  504.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  214.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.06E-010  (Modified Grain method)
    Subcooled liquid VP: 2.15E-008 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):  7.314
       log Kow used: 3.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.1957 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.53E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.313E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.40  (KowWin est)
  Log Kaw used:  -12.204  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.604
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9727
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8551  (months      )
   Biowin4 (Primary Survey Model) :   3.5624  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6984
   Biowin6 (MITI Non-Linear Model):   0.3333
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6839
 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):  2.87E-006 Pa (2.15E-008 mm Hg)
  Log Koa (Koawin est  ): 15.604
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.05 
       Octanol/air (Koa) model:  986 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.974 
       Mackay model           :  0.988 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  33.9658 E-12 cm3/molecule-sec
      Half-Life =     0.315 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.779 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.981 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  258.8
      Log Koc:  2.413 

 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 = 1.917 (BCF = 82.62)
       log Kow used: 3.40 (estimated)

 Volatilization from Water:
    Henry LC:  1.53E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.202E+010  hours   (3.001E+009 days)
    Half-Life from Model Lake : 7.856E+011  hours   (3.274E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              10.95  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    10.78  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       4.41e-006       7.56         1000       
   Water     9.4             1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.629           1.3e+004     0          
     Persistence Time: 2.81e+003 hr

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