ChemSpider 2D Image | [(3,4-Dichlorophenyl)amino]({(E)-[2-methyl-2-(1H-1,2,4-triazol-1-yl)propylidene]amino}oxy)methanone | C13H13Cl2N5O2

[(3,4-Dichlorophenyl)amino]({(E)-[2-methyl-2-(1H-1,2,4-triazol-1-yl)propylidene]amino}oxy)methanone

  • Molecular FormulaC13H13Cl2N5O2
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5271260

  • Double-bond stereo - Double-bond stereo

More details:

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

[(3,4-Dichlorophenyl)amino]({(E)-[2-methyl-2-(1H-1,2,4-triazol-1-yl)propylidene]amino}oxy)methanone [ACD/IUPAC Name]
[(3,4-Dichlorophényl)amino]({(E)-[2-méthyl-2-(1H-1,2,4-triazol-1-yl)propylidène]amino}oxy)méthanone [French] [ACD/IUPAC Name]
[(3,4-Dichlorphenyl)amino]({(E)-[2-methyl-2-(1H-1,2,4-triazol-1-yl)propyliden]amino}oxy)methanon [German] [ACD/IUPAC Name]
1H-1,2,4-Triazole-1-acetaldehyde, α,α-dimethyl-, O-[[(3,4-dichlorophenyl)amino]carbonyl]oxime [ACD/Index Name]
(E)-2-methyl-2-(1H-1,2,4-triazol-1-yl)propanal O-((3,4-dichlorophenyl)carbamoyl) oxime
[(3,4-dichlorophenyl)amino]({[(1E)-2-methyl-2-(1H-1,2,4-triazol-1-yl)propylidene]amino}oxy)methanone
896855-87-1 [RN]

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

    No predicted properties have been calculated for this compound.

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  420.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  175.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.12E-008  (Modified Grain method)
    Subcooled liquid VP: 2.6E-006 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):  10.28
       log Kow used: 3.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  25.731 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.04E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.118E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.31  (KowWin est)
  Log Kaw used:  -9.079  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.389
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0359
   Biowin2 (Non-Linear Model)     :   0.0005
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8177  (months      )
   Biowin4 (Primary Survey Model) :   2.8699  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2347
   Biowin6 (MITI Non-Linear Model):   0.0011
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1048
 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):  0.000347 Pa (2.6E-006 mm Hg)
  Log Koa (Koawin est  ): 12.389
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00865 
       Octanol/air (Koa) model:  0.601 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.238 
       Mackay model           :  0.409 
       Octanol/air (Koa) model:  0.98 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.5823 E-12 cm3/molecule-sec
      Half-Life =     0.923 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.082 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.324 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2797
      Log Koc:  3.447 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.578E-001  L/mol-sec
  Kb Half-Life at pH 8:      22.417  days   
  Kb Half-Life at pH 7:     224.172  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.849 (BCF = 70.65)
       log Kow used: 3.31 (estimated)

 Volatilization from Water:
    Henry LC:  2.04E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.309E+007  hours   (2.212E+006 days)
    Half-Life from Model Lake : 5.792E+008  hours   (2.413E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               9.38  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     9.23  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       0.000141        22.2         1000       
   Water     9.61            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  0.513           1.3e+004     0          
     Persistence Time: 2.78e+003 hr

    Click to predict properties on the Chemicalize site


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