ChemSpider 2D Image | N-[(E)-{[(2,4-Dichlorobenzyl)oxy]amino}methylene]-2-[(1-phenyl-1H-1,2,4-triazol-3-yl)oxy]acetamide | C18H15Cl2N5O3

N-[(E)-{[(2,4-Dichlorobenzyl)oxy]amino}methylene]-2-[(1-phenyl-1H-1,2,4-triazol-3-yl)oxy]acetamide

  • Molecular FormulaC18H15Cl2N5O3
  • Average mass420.249 Da
  • Monoisotopic mass419.055206 Da
  • ChemSpider ID2049165

More details:

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

Acetamide, N-[(1E)-[[(2,4-dichlorophenyl)methoxy]amino]methylene]-2-[(1-phenyl-1H-1,2,4-triazol-3-yl)oxy]- [ACD/Index Name]
N-[(E)-{[(2,4-Dichlorbenzyl)oxy]amino}methylen]-2-[(1-phenyl-1H-1,2,4-triazol-3-yl)oxy]acetamid [German] [ACD/IUPAC Name]
N-[(E)-{[(2,4-Dichlorobenzyl)oxy]amino}methylene]-2-[(1-phenyl-1H-1,2,4-triazol-3-yl)oxy]acetamide [ACD/IUPAC Name]
N-[(E)-{[(2,4-Dichlorobenzyl)oxy]amino}méthylène]-2-[(1-phényl-1H-1,2,4-triazol-3-yl)oxy]acétamide [French] [ACD/IUPAC Name]
400076-56-4 [RN]
MFCD00215682 [MDL number]
N-((((2,4-DICHLOROBENZYL)OXY)IMINO)METHYL)-2-((1-PHENYL-1H-1,2,4-TRIAZOL-3-YL)OXY)ACETAMIDE
N-({[(2,4-dichlorobenzyl)oxy]imino}methyl)-2-[(1-phenyl-1H-1,2,4-triazol-3-yl)oxy]acetamide
N-({[(2,4-dichlorophenyl)methoxy]imino}methyl)-2-[(1-phenyl-1,2,4-triazol-3-yl)oxy]acetamide
N-({[(2,4-dichlorophenyl)methoxy]imino}methyl)-2-[(1-phenyl-1H-1,2,4-triazol-3-yl)oxy]acetamide
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.4±0.1 g/cm3
    Boiling Point: 585.2±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 87.4±3.0 kJ/mol
    Flash Point: 307.7±32.9 °C
    Index of Refraction: 1.644
    Molar Refractivity: 106.9±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 4.99
    ACD/LogD (pH 5.5): 3.57
    ACD/BCF (pH 5.5): 302.77
    ACD/KOC (pH 5.5): 2077.62
    ACD/LogD (pH 7.4): 3.57
    ACD/BCF (pH 7.4): 302.82
    ACD/KOC (pH 7.4): 2077.98
    Polar Surface Area: 91 Å2
    Polarizability: 42.4±0.5 10-24cm3
    Surface Tension: 53.9±7.0 dyne/cm
    Molar Volume: 295.2±7.0 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) =  3.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  551.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  236.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.88E-012  (Modified Grain method)
    Subcooled liquid VP: 1.32E-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):  6.189
       log Kow used: 3.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  262.14 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.61E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.147E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.01  (KowWin est)
  Log Kaw used:  -16.568  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.578
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4426
   Biowin2 (Non-Linear Model)     :   0.0501
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8211  (months      )
   Biowin4 (Primary Survey Model) :   2.9927  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3135
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5783
 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):  1.76E-007 Pa (1.32E-009 mm Hg)
  Log Koa (Koawin est  ): 19.578
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  17 
       Octanol/air (Koa) model:  9.29E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  91.1489 E-12 cm3/molecule-sec
      Half-Life =     0.117 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.408 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    :  1.244E+007
      Log Koc:  7.095 

 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 = 1.616 (BCF = 41.28)
       log Kow used: 3.01 (estimated)

 Volatilization from Water:
    Henry LC:  6.61E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.816E+015  hours   (7.566E+013 days)
    Half-Life from Model Lake : 1.981E+016  hours   (8.254E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               5.78  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.65  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       3.54e-009       2.82         1000       
   Water     10.7            1.44e+003    1000       
   Soil      89.1            2.88e+003    1000       
   Sediment  0.273           1.3e+004     0          
     Persistence Time: 2.69e+003 hr

    Click to predict properties on the Chemicalize site


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