ChemSpider 2D Image | 1h-1,2,4-triazole, 1-((2-(4-chlorophenyl)-3-phenyloxiranyl)methyl)- | C17H14ClN3O

1h-1,2,4-triazole, 1-((2-(4-chlorophenyl)-3-phenyloxiranyl)methyl)-

  • Molecular FormulaC17H14ClN3O
  • Average mass311.766 Da
  • Monoisotopic mass311.082550 Da
  • ChemSpider ID114216

More details:

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

1-{[2-(4-Chlorophenyl)-3-phenyl-2-oxiranyl]methyl}-1H-1,2,4-triazole [ACD/IUPAC Name]
1-{[2-(4-Chlorophényl)-3-phényl-2-oxiranyl]méthyl}-1H-1,2,4-triazole [French] [ACD/IUPAC Name]
1-{[2-(4-Chlorphenyl)-3-phenyl-2-oxiranyl]methyl}-1H-1,2,4-triazol [German] [ACD/IUPAC Name]
1h-1,2,4-triazole, 1-((2-(4-chlorophenyl)-3-phenyloxiranyl)methyl)-
1H-1,2,4-Triazole, 1-[[2-(4-chlorophenyl)-3-phenyloxiranyl]methyl]- [ACD/Index Name]
1-((2-(4-CHLOROPHENYL)-3-PHENYLOXIRANYL)METHYL)-1H-1,2,4-TRIAZOLE
1-[[2-(4-chlorophenyl)-3-phenyloxiran-2-yl]methyl]-1,2,4-triazole
88630-25-5 [RN]
94386-64-8 [RN]
Lab 170250F
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 479.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.4±3.0 kJ/mol
Flash Point: 243.8±31.5 °C
Index of Refraction: 1.670
Molar Refractivity: 87.3±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.39
ACD/LogD (pH 5.5): 3.87
ACD/BCF (pH 5.5): 517.20
ACD/KOC (pH 5.5): 3045.51
ACD/LogD (pH 7.4): 3.88
ACD/BCF (pH 7.4): 518.77
ACD/KOC (pH 7.4): 3054.77
Polar Surface Area: 43 Å2
Polarizability: 34.6±0.5 10-24cm3
Surface Tension: 52.3±7.0 dyne/cm
Molar Volume: 233.6±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) =  3.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  417.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  173.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.12E-008  (Modified Grain method)
    Subcooled liquid VP: 3.18E-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):  16.74
       log Kow used: 3.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14.193 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.41E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.235E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.27  (KowWin est)
  Log Kaw used:  -7.856  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.126
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0135
   Biowin2 (Non-Linear Model)     :   0.0011
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1048  (months      )
   Biowin4 (Primary Survey Model) :   3.0743  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0101
   Biowin6 (MITI Non-Linear Model):   0.0123
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9301
 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):  0.000424 Pa (3.18E-006 mm Hg)
  Log Koa (Koawin est  ): 11.126
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00708 
       Octanol/air (Koa) model:  0.0328 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.204 
       Mackay model           :  0.361 
       Octanol/air (Koa) model:  0.724 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.4688 E-12 cm3/molecule-sec
      Half-Life =     1.022 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.260 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.282 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.23E+005
      Log Koc:  5.090 

 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 = 1.821 (BCF = 66.27)
       log Kow used: 3.27 (estimated)

 Volatilization from Water:
    Henry LC:  3.41E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.032E+006  hours   (1.263E+005 days)
    Half-Life from Model Lake : 3.307E+007  hours   (1.378E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               8.76  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.62  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       0.00222         24.5         1000       
   Water     9.74            1.44e+003    1000       
   Soil      89.8            2.88e+003    1000       
   Sediment  0.47            1.3e+004     0          
     Persistence Time: 2.77e+003 hr

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