ChemSpider 2D Image | 3-(2-Chlorophenyl)-4,5-diphenyl-4H-1,2,4-triazole | C20H14ClN3

3-(2-Chlorophenyl)-4,5-diphenyl-4H-1,2,4-triazole

  • Molecular FormulaC20H14ClN3
  • Average mass331.798 Da
  • Monoisotopic mass331.087616 Da
  • ChemSpider ID724388

More details:

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

3-(2-Chloro-phenyl)-4,5-diphenyl-4H-[1,2,4]triazole
3-(2-Chlorophenyl)-4,5-diphenyl-4H-1,2,4-triazole [ACD/IUPAC Name]
3-(2-Chlorophényl)-4,5-diphényl-4H-1,2,4-triazole [French] [ACD/IUPAC Name]
3-(2-Chlorphenyl)-4,5-diphenyl-4H-1,2,4-triazol [German] [ACD/IUPAC Name]
4H-1,2,4-Triazole, 3-(2-chlorophenyl)-4,5-diphenyl- [ACD/Index Name]
3-(2-Chlorophenyl)-4,5-diphenyl-1,2,4-triazole
320576-18-9 [RN]
5-(2-CHLOROPHENYL)-1,2-DIPHENYL-1,3,4-TRIAZOLE

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

BAS 01816282 [DBID]
ZINC00351364 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 534.9±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.1±3.0 kJ/mol
Flash Point: 277.3±30.7 °C
Index of Refraction: 1.656
Molar Refractivity: 99.2±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 6.39
ACD/LogD (pH 5.5): 5.45
ACD/BCF (pH 5.5): 8133.35
ACD/KOC (pH 5.5): 21905.70
ACD/LogD (pH 7.4): 5.45
ACD/BCF (pH 7.4): 8133.60
ACD/KOC (pH 7.4): 21906.40
Polar Surface Area: 31 Å2
Polarizability: 39.3±0.5 10-24cm3
Surface Tension: 47.8±7.0 dyne/cm
Molar Volume: 270.0±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) =  5.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  494.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  210.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.12E-010  (Modified Grain method)
    Subcooled liquid VP: 3.8E-008 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):  0.3034
       log Kow used: 5.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.083171 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.43E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.929E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.17  (KowWin est)
  Log Kaw used:  -9.003  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.173
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6633
   Biowin2 (Non-Linear Model)     :   0.4700
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3033  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2135  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1538
   Biowin6 (MITI Non-Linear Model):   0.0037
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4658
 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):  5.07E-006 Pa (3.8E-008 mm Hg)
  Log Koa (Koawin est  ): 14.173
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.592 
       Octanol/air (Koa) model:  36.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.955 
       Mackay model           :  0.979 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.8637 E-12 cm3/molecule-sec
      Half-Life =     1.360 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.322 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.967 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.331E+006
      Log Koc:  6.921 

 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 = 3.285 (BCF = 1926)
       log Kow used: 5.17 (estimated)

 Volatilization from Water:
    Henry LC:  2.43E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.389E+007  hours   (1.829E+006 days)
    Half-Life from Model Lake : 4.788E+008  hours   (1.995E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              82.41  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    81.70  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       0.00455         32.6         1000       
   Water     7.28            900          1000       
   Soil      68.8            1.8e+003     1000       
   Sediment  24              8.1e+003     0          
     Persistence Time: 2.38e+003 hr

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