ChemSpider 2D Image | 1-[1-(3,4-Dichlorophenyl)-1H-1,2,3-triazol-4-yl]ethanone | C10H7Cl2N3O

1-[1-(3,4-Dichlorophenyl)-1H-1,2,3-triazol-4-yl]ethanone

  • Molecular FormulaC10H7Cl2N3O
  • Average mass256.088 Da
  • Monoisotopic mass254.996613 Da
  • ChemSpider ID1226672

More details:

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

1-[1-(3,4-Dichlorophenyl)-1H-1,2,3-triazol-4-yl]ethanone [ACD/IUPAC Name]
1-[1-(3,4-Dichlorophényl)-1H-1,2,3-triazol-4-yl]éthanone [French] [ACD/IUPAC Name]
1-[1-(3,4-Dichlorphenyl)-1H-1,2,3-triazol-4-yl]ethanon [German] [ACD/IUPAC Name]
866135-79-7 [RN]
Ethanone, 1-[1-(3,4-dichlorophenyl)-1H-1,2,3-triazol-4-yl]- [ACD/Index Name]
1-[1-(3,4-dichlorophenyl)-1,2,3-triazol-4-yl]ethanone
1-[1-(3,4-dichlorophenyl)-1H-1,2,3-triazol-4-yl]-1-ethanone
1-[1-(3,4-dichlorophenyl)-1H-1,2,3-triazol-4-yl]ethan-1-one
MFCD05256313 [MDL number]

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

ZINC01399792 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 418.9±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 67.3±3.0 kJ/mol
    Flash Point: 207.1±31.5 °C
    Index of Refraction: 1.660
    Molar Refractivity: 63.5±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.31
    ACD/LogD (pH 5.5): 2.47
    ACD/BCF (pH 5.5): 44.28
    ACD/KOC (pH 5.5): 524.81
    ACD/LogD (pH 7.4): 2.47
    ACD/BCF (pH 7.4): 44.28
    ACD/KOC (pH 7.4): 524.81
    Polar Surface Area: 48 Å2
    Polarizability: 25.2±0.5 10-24cm3
    Surface Tension: 51.5±7.0 dyne/cm
    Molar Volume: 171.8±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) =  2.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  362.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  142.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.35E-006  (Modified Grain method)
    Subcooled liquid VP: 6.65E-005 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):  320.8
       log Kow used: 2.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2737.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.46E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.569E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.15  (KowWin est)
  Log Kaw used:  -9.651  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.801
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2676
   Biowin2 (Non-Linear Model)     :   0.0060
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1976  (months      )
   Biowin4 (Primary Survey Model) :   3.1254  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1136
   Biowin6 (MITI Non-Linear Model):   0.0185
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8216
 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):  0.00887 Pa (6.65E-005 mm Hg)
  Log Koa (Koawin est  ): 11.801
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000338 
       Octanol/air (Koa) model:  0.155 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0121 
       Mackay model           :  0.0264 
       Octanol/air (Koa) model:  0.925 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.8889 E-12 cm3/molecule-sec
      Half-Life =    12.033 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0192 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2534
      Log Koc:  3.404 

 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 = 0.113 (BCF = 1.298)
       log Kow used: 2.15 (estimated)

 Volatilization from Water:
    Henry LC:  5.46E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.716E+008  hours   (7.15E+006 days)
    Half-Life from Model Lake : 1.872E+009  hours   (7.8E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.41  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.31  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       3.7e-005        289          1000       
   Water     20.1            1.44e+003    1000       
   Soil      79.8            2.88e+003    1000       
   Sediment  0.0965          1.3e+004     0          
     Persistence Time: 2.04e+003 hr

    Click to predict properties on the Chemicalize site


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