ChemSpider 2D Image | 1-(4-chlorophenyl)-2-(1,2,4-triazol-1-yl)ethanone | C10H8ClN3O

1-(4-chlorophenyl)-2-(1,2,4-triazol-1-yl)ethanone

  • Molecular FormulaC10H8ClN3O
  • Average mass221.643 Da
  • Monoisotopic mass221.035583 Da
  • ChemSpider ID625196

More details:

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

1-(4-chlorophenyl)-2-(1,2,4-triazol-1-yl)ethanone
1-(4-Chlorophenyl)-2-(1H-1,2,4-triazol-1-yl)ethan-1-one
1-(4-Chlorophenyl)-2-(1H-1,2,4-triazol-1-yl)ethanone [ACD/IUPAC Name]
1-(4-Chlorophényl)-2-(1H-1,2,4-triazol-1-yl)éthanone [French] [ACD/IUPAC Name]
1-(4-chlorophenyl)-2-(1h-1,2,4-triazole-1-yl)-ethanone
1-(4-Chloro-phenyl)-2-[1,2,4]triazol-1-yl-ethanone
1-(4-Chlorphenyl)-2-(1H-1,2,4-triazol-1-yl)ethanon [German] [ACD/IUPAC Name]
58905-19-4 [RN]
Ethanone, 1-(4-chlorophenyl)-2-(1H-1,2,4-triazol-1-yl)- [ACD/Index Name]
[58905-19-4] [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00654784 [DBID]
Bionet2_001558 [DBID]
EU-0033550 [DBID]
MFCD00661736 [DBID]
ZINC00114273 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 429.8±51.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 68.5±3.0 kJ/mol
    Flash Point: 213.7±30.4 °C
    Index of Refraction: 1.643
    Molar Refractivity: 59.0±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.30
    ACD/LogD (pH 5.5): 1.41
    ACD/BCF (pH 5.5): 6.94
    ACD/KOC (pH 5.5): 139.23
    ACD/LogD (pH 7.4): 1.41
    ACD/BCF (pH 7.4): 6.94
    ACD/KOC (pH 7.4): 139.30
    Polar Surface Area: 48 Å2
    Polarizability: 23.4±0.5 10-24cm3
    Surface Tension: 52.1±7.0 dyne/cm
    Molar Volume: 163.4±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) =  1.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  336.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  118.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.22E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000275 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):  2769
       log Kow used: 1.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11346 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.22E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.391E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.27  (KowWin est)
  Log Kaw used:  -6.881  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.151
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4664
   Biowin2 (Non-Linear Model)     :   0.0687
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4803  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3404  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2754
   Biowin6 (MITI Non-Linear Model):   0.1083
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5047
 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):  0.0367 Pa (0.000275 mm Hg)
  Log Koa (Koawin est  ): 8.151
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.18E-005 
       Octanol/air (Koa) model:  3.48E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00295 
       Mackay model           :  0.0065 
       Octanol/air (Koa) model:  0.00277 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.0509 E-12 cm3/molecule-sec
      Half-Life =     5.215 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    62.584 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00472 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1709
      Log Koc:  3.233 

 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 = -0.561 (BCF = 0.2747)
       log Kow used: 1.27 (estimated)

 Volatilization from Water:
    Henry LC:  3.22E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.707E+005  hours   (1.128E+004 days)
    Half-Life from Model Lake : 2.953E+006  hours   (1.231E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.92  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  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       0.0393          125          1000       
   Water     37.1            900          1000       
   Soil      62.8            1.8e+003     1000       
   Sediment  0.0844          8.1e+003     0          
     Persistence Time: 1.11e+003 hr

    Click to predict properties on the Chemicalize site


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