ChemSpider 2D Image | (2E)-2-(2,4-Dichlorobenzylidene)-4-methyl-3-oxo-4-(1H-1,2,4-triazol-1-yl)pentanenitrile | C15H12Cl2N4O

(2E)-2-(2,4-Dichlorobenzylidene)-4-methyl-3-oxo-4-(1H-1,2,4-triazol-1-yl)pentanenitrile

  • Molecular FormulaC15H12Cl2N4O
  • Average mass335.188 Da
  • Monoisotopic mass334.038818 Da
  • ChemSpider ID1220181

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-2-(2,4-Dichlorbenzyliden)-4-methyl-3-oxo-4-(1H-1,2,4-triazol-1-yl)pentannitril [German] [ACD/IUPAC Name]
(2E)-2-(2,4-Dichlorobenzylidene)-4-methyl-3-oxo-4-(1H-1,2,4-triazol-1-yl)pentanenitrile [ACD/IUPAC Name]
(2E)-2-(2,4-Dichlorobenzylidène)-4-méthyl-3-oxo-4-(1H-1,2,4-triazol-1-yl)pentanenitrile [French] [ACD/IUPAC Name]
1H-1,2,4-Triazole-1-butanenitrile, α-[(2,4-dichlorophenyl)methylene]-γ,γ-dimethyl-β-oxo-, (αE)- [ACD/Index Name]
(2E)-2-[(2,4-dichlorophenyl)methylidene]-4-methyl-3-oxo-4-(1H-1,2,4-triazol-1-yl)pentanenitrile
3-(2,4-dichlorophenyl)-2-[2-methyl-2-(1H-1,2,4-triazol-1-yl)propanoyl]acrylonitrile
338758-24-0 [RN]
MFCD00202141 [MDL number]

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

ZINC01391390 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 534.6±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.1±3.0 kJ/mol
    Flash Point: 277.1±32.9 °C
    Index of Refraction: 1.617
    Molar Refractivity: 88.8±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.08
    ACD/LogD (pH 5.5): 3.89
    ACD/BCF (pH 5.5): 534.17
    ACD/KOC (pH 5.5): 3119.07
    ACD/LogD (pH 7.4): 3.89
    ACD/BCF (pH 7.4): 534.40
    ACD/KOC (pH 7.4): 3120.38
    Polar Surface Area: 72 Å2
    Polarizability: 35.2±0.5 10-24cm3
    Surface Tension: 48.1±7.0 dyne/cm
    Molar Volume: 253.6±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) =  4.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  448.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  188.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.01E-008  (Modified Grain method)
    Subcooled liquid VP: 5.24E-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):  0.6194
       log Kow used: 4.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  111.38 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Allylic/Vinyl Nitriles
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.12E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.192E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.48  (KowWin est)
  Log Kaw used:  -10.339  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.819
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3530
   Biowin2 (Non-Linear Model)     :   0.0351
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7283  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7926  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0324
   Biowin6 (MITI Non-Linear Model):   0.0043
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4044
 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):  6.99E-005 Pa (5.24E-007 mm Hg)
  Log Koa (Koawin est  ): 14.819
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0429 
       Octanol/air (Koa) model:  162 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.608 
       Mackay model           :  0.775 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.5816 E-12 cm3/molecule-sec
      Half-Life =     0.734 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.802 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.105000 E-17 cm3/molecule-sec
      Half-Life =    10.914 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.691 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.448E+004
      Log Koc:  4.161 

 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 = 2.748 (BCF = 559.7)
       log Kow used: 4.48 (estimated)

 Volatilization from Water:
    Henry LC:  1.12E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.571E+008  hours   (3.988E+007 days)
    Half-Life from Model Lake : 1.044E+010  hours   (4.35E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              54.97  percent
    Total biodegradation:        0.51  percent
    Total sludge adsorption:    54.46  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       5.61e-006       16.5         1000       
   Water     3.6             4.32e+003    1000       
   Soil      91.2            8.64e+003    1000       
   Sediment  5.22            3.89e+004    0          
     Persistence Time: 8.56e+003 hr

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