ChemSpider 2D Image | 4-(5-chloro-2-hydroxyphenyl)-5-(3,5-bis(trifluoromethyl)phenyl)-2,4-dihydro-3H-1,2,4-triazol-3-one | C16H8ClF6N3O2

4-(5-chloro-2-hydroxyphenyl)-5-(3,5-bis(trifluoromethyl)phenyl)-2,4-dihydro-3H-1,2,4-triazol-3-one

  • Molecular FormulaC16H8ClF6N3O2
  • Average mass423.697 Da
  • Monoisotopic mass423.020935 Da
  • ChemSpider ID8223504

More details:






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

3H-1,2,4-Triazol-3-one, 5-[3,5-bis(trifluoromethyl)phenyl]-4-(5-chloro-2-hydroxyphenyl)-2,4-dihydro- [ACD/Index Name]
4-(5-chloro-2-hydroxyphenyl)-5-(3,5-bis(trifluoromethyl)phenyl)-2,4-dihydro-3H-1,2,4-triazol-3-one
5-[3,5-Bis(trifluormethyl)phenyl]-4-(5-chlor-2-hydroxyphenyl)-2,4-dihydro-3H-1,2,4-triazol-3-on [German] [ACD/IUPAC Name]
5-[3,5-Bis(trifluoromethyl)phenyl]-4-(5-chloro-2-hydroxyphenyl)-2,4-dihydro-3H-1,2,4-triazol-3-one [ACD/IUPAC Name]
5-[3,5-Bis(trifluorométhyl)phényl]-4-(5-chloro-2-hydroxyphényl)-2,4-dihydro-3H-1,2,4-triazol-3-one [French] [ACD/IUPAC Name]
5-(3,5-Bis-trifluoromethyl-phenyl)-4-(5-chloro-2-hydroxy-phenyl)-2,4-dihydro-[1,2,4]triazol-3-one

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

Density: 1.6±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.579
Molar Refractivity: 85.3±0.5 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.36
ACD/LogD (pH 5.5): 2.36
ACD/BCF (pH 5.5): 17.93
ACD/KOC (pH 5.5): 118.24
ACD/LogD (pH 7.4): 1.67
ACD/BCF (pH 7.4): 3.66
ACD/KOC (pH 7.4): 24.15
Polar Surface Area: 65 Å2
Polarizability: 33.8±0.5 10-24cm3
Surface Tension: 41.7±7.0 dyne/cm
Molar Volume: 256.7±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) =  4.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  516.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  220.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.04E-011  (Modified Grain method)
    Subcooled liquid VP: 1.27E-009 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):  0.7564
       log Kow used: 4.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.15291 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.72E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.665E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.73  (KowWin est)
  Log Kaw used:  -10.153  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.883
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.5616
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.0867  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5620  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3244
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0580
 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):  1.69E-007 Pa (1.27E-009 mm Hg)
  Log Koa (Koawin est  ): 14.883
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  17.7 
       Octanol/air (Koa) model:  187 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.2515 E-12 cm3/molecule-sec
      Half-Life =     1.711 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.531 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.424E+005
      Log Koc:  5.646 

 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 = 2.942 (BCF = 875.8)
       log Kow used: 4.73 (estimated)

 Volatilization from Water:
    Henry LC:  1.72E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.007E+008  hours   (2.919E+007 days)
    Half-Life from Model Lake : 7.644E+009  hours   (3.185E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              67.35  percent
    Total biodegradation:        0.61  percent
    Total sludge adsorption:    66.74  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       0.00259         41.1         1000       
   Water     3.33            4.32e+003    1000       
   Soil      87.9            8.64e+003    1000       
   Sediment  8.74            3.89e+004    0          
     Persistence Time: 8.84e+003 hr




                    

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