ChemSpider 2D Image | 1-{[(2S,3S)-3-(2-Chlorophenyl)-2-(4-fluorophenyl)-2-oxiranyl]methyl}-1H-1,2,4-triazole | C17H13ClFN3O


  • Molecular FormulaC17H13ClFN3O
  • Average mass329.756 Da
  • Monoisotopic mass329.073120 Da
  • ChemSpider ID9242615
  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

1-{[(2S,3S)-3-(2-Chlorophenyl)-2-(4-fluorophenyl)-2-oxiranyl]methyl}-1H-1,2,4-triazole [ACD/IUPAC Name]
1-{[(2S,3S)-3-(2-Chlorophényl)-2-(4-fluorophényl)-2-oxiranyl]méthyl}-1H-1,2,4-triazole [French] [ACD/IUPAC Name]
1-{[(2S,3S)-3-(2-Chlorphenyl)-2-(4-fluorphenyl)-2-oxiranyl]methyl}-1H-1,2,4-triazol [German] [ACD/IUPAC Name]
106325-08-0 [RN]
133855-98-8 [RN]
135319-73-2 [RN]
1H-1,2,4-Triazole, 1-[[(2S,3S)-3-(2-chlorophenyl)-2-(4-fluorophenyl)oxiranyl]methyl]- [ACD/Index Name]
MFCD01310636 [MDL number]

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

C11229 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.4±0.1 g/cm3
    Boiling Point: 463.1±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 72.4±3.0 kJ/mol
    Flash Point: 233.9±31.5 °C
    Index of Refraction: 1.659
    Molar Refractivity: 87.2±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.44
    ACD/LogD (pH 5.5): 3.72
    ACD/BCF (pH 5.5): 396.49
    ACD/KOC (pH 5.5): 2517.89
    ACD/LogD (pH 7.4): 3.72
    ACD/BCF (pH 7.4): 397.69
    ACD/KOC (pH 7.4): 2525.55
    Polar Surface Area: 43 Å2
    Polarizability: 34.5±0.5 10-24cm3
    Surface Tension: 49.8±7.0 dyne/cm
    Molar Volume: 236.5±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) =  3.47
        Log Kow (Exper. database match) =  3.44
           Exper. Ref:  Tomlin,C (1994)
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  414.44  (Adapted Stein & Brown method)
        Melting Pt (deg C):  172.63  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  2.81E-007  (Modified Grain method)
        MP  (exp database):  136.2 deg C
        Subcooled liquid VP: 3.7E-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):  9.457
           log Kow used: 3.44 (expkow database)
           no-melting pt equation used
         Water Sol (Exper. database match) =  6.63 mg/L (20 deg C)
            Exper. Ref:  TOMLIN,C (1994)
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  13.038 mg/L
        Wat Sol (Exper. database match) =  6.63
           Exper. Ref:  TOMLIN,C (1994)
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   3.98E-010  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.289E-008 atm-m3/mole
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  3.44  (exp database)
      Log Kaw used:  -7.789  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  11.229
          Log Koa (experimental database):  None
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :  -0.9331
       Biowin2 (Non-Linear Model)     :   0.0000
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   1.6361  (recalcitrant)
       Biowin4 (Primary Survey Model) :   3.0569  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.0544
       Biowin6 (MITI Non-Linear Model):   0.0001
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -1.0529
     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):  0.000493 Pa (3.7E-006 mm Hg)
      Log Koa (Koawin est  ): 11.229
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.00608 
           Octanol/air (Koa) model:  0.0416 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.18 
           Mackay model           :  0.327 
           Octanol/air (Koa) model:  0.769 
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =   8.7781 E-12 cm3/molecule-sec
          Half-Life =     1.218 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =    14.622 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.254 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  2.033E+005
          Log Koc:  5.308 
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
      Total Ka (acid-catalyzed) at 25 deg C :  1.354E+005  L/mol-sec [cis-isomer]
      Total Ka (acid-catalyzed) at 25 deg C :  3.174E+004  L/mol-sec [trans-isomer]
      Ka Half-Life at pH 7:      51.191  seconds  [cis-isomer]
      Ka Half-Life at pH 7:       3.640  minutes  [trans-isomer]
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 1.949 (BCF = 88.88)
           log Kow used: 3.44 (expkow database)
     Volatilization from Water:
        Henry LC:  3.98E-010 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 2.671E+006  hours   (1.113E+005 days)
        Half-Life from Model Lake : 2.914E+007  hours   (1.214E+006 days)
     Removal In Wastewater Treatment:
        Total removal:              11.74  percent
        Total biodegradation:        0.17  percent
        Total sludge adsorption:    11.56  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       0.000802        29.2         1000       
       Water     4.97            4.32e+003    1000       
       Soil      94.6            8.64e+003    1000       
       Sediment  0.457           3.89e+004    0          
         Persistence Time: 7.47e+003 hr

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