ChemSpider 2D Image | (E)-1-(2,4-Dichloro-phenyl)-5-methyl-2-[1,2,4]triazol-1-yl-hex-1-en-3-one | C15H15Cl2N3O

(E)-1-(2,4-Dichloro-phenyl)-5-methyl-2-[1,2,4]triazol-1-yl-hex-1-en-3-one

  • Molecular FormulaC15H15Cl2N3O
  • Average mass324.205 Da
  • Monoisotopic mass323.059204 Da
  • ChemSpider ID5007432

  • Double-bond stereo - Double-bond stereo

More details:

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

(1E)-1-(2,4-Dichlorophenyl)-5-methyl-2-(1H-1,2,4-triazol-1-yl)-1-hexen-3-one [ACD/IUPAC Name]
(1E)-1-(2,4-Dichlorophényl)-5-méthyl-2-(1H-1,2,4-triazol-1-yl)-1-hexén-3-one [French] [ACD/IUPAC Name]
(1E)-1-(2,4-Dichlorophenyl)-5-methyl-2-(1H-1,2,4-triazol-1-yl)hex-1-en-3-one
(1E)-1-(2,4-Dichlorphenyl)-5-methyl-2-(1H-1,2,4-triazol-1-yl)-1-hexen-3-on [German] [ACD/IUPAC Name]
(E)-1-(2,4-Dichloro-phenyl)-5-methyl-2-[1,2,4]triazol-1-yl-hex-1-en-3-one
1-Hexen-3-one, 1-(2,4-dichlorophenyl)-5-methyl-2-(1H-1,2,4-triazol-1-yl)-, (1E)- [ACD/Index Name]
(E)-1-(2,4-dichlorophenyl)-5-methyl-2-(1,2,4-triazol-1-yl)hex-1-en-3-one
1164558-09-1 [RN]

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

MLS000332528 [DBID]
SMR000221762 [DBID]
ZINC04837120 [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: 506.5±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 77.6±3.0 kJ/mol
    Flash Point: 260.1±32.9 °C
    Index of Refraction: 1.603
    Molar Refractivity: 86.3±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.70
    ACD/LogD (pH 5.5): 3.83
    ACD/BCF (pH 5.5): 478.00
    ACD/KOC (pH 5.5): 2880.91
    ACD/LogD (pH 7.4): 3.83
    ACD/BCF (pH 7.4): 478.02
    ACD/KOC (pH 7.4): 2881.06
    Polar Surface Area: 48 Å2
    Polarizability: 34.2±0.5 10-24cm3
    Surface Tension: 43.5±7.0 dyne/cm
    Molar Volume: 251.5±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) =  3.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  406.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  164.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.06E-007  (Modified Grain method)
    Subcooled liquid VP: 5.64E-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):  5.705
       log Kow used: 3.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.4677 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.70E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.540E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.74  (KowWin est)
  Log Kaw used:  -7.716  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.456
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2352
   Biowin2 (Non-Linear Model)     :   0.0023
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0470  (months      )
   Biowin4 (Primary Survey Model) :   3.0271  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0755
   Biowin6 (MITI Non-Linear Model):   0.0043
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2100
 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):  0.000752 Pa (5.64E-006 mm Hg)
  Log Koa (Koawin est  ): 11.456
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00399 
       Octanol/air (Koa) model:  0.0701 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.126 
       Mackay model           :  0.242 
       Octanol/air (Koa) model:  0.849 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  87.9793 E-12 cm3/molecule-sec
      Half-Life =     0.122 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.459 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    25.199999 E-17 cm3/molecule-sec
      Half-Life =     0.045 Days (at 7E11 mol/cm3)
      Half-Life =      1.091 Hrs
   Fraction sorbed to airborne particulates (phi): 0.184 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.748E+004
      Log Koc:  4.677 

 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 = 2.176 (BCF = 150.1)
       log Kow used: 3.74 (estimated)

 Volatilization from Water:
    Henry LC:  4.7E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.243E+006  hours   (9.346E+004 days)
    Half-Life from Model Lake : 2.447E+007  hours   (1.02E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              19.74  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    19.50  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       0.00236         0.794        1000       
   Water     9.35            1.44e+003    1000       
   Soil      89.2            2.88e+003    1000       
   Sediment  1.47            1.3e+004     0          
     Persistence Time: 2.67e+003 hr

    Click to predict properties on the Chemicalize site


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