ChemSpider 2D Image | 1-(4-Chlorophenyl)-5-(2,4-dichlorophenyl)-N-(2-methylcyclohexyl)-1H-1,2,4-triazole-3-carboxamide | C22H21Cl3N4O

1-(4-Chlorophenyl)-5-(2,4-dichlorophenyl)-N-(2-methylcyclohexyl)-1H-1,2,4-triazole-3-carboxamide

  • Molecular FormulaC22H21Cl3N4O
  • Average mass463.787 Da
  • Monoisotopic mass462.078094 Da
  • ChemSpider ID9583541

More details:

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

1-(4-Chlorophenyl)-5-(2,4-dichlorophenyl)-N-(2-methylcyclohexyl)-1H-1,2,4-triazole-3-carboxamide [ACD/IUPAC Name]
1-(4-Chlorophényl)-5-(2,4-dichlorophényl)-N-(2-méthylcyclohexyl)-1H-1,2,4-triazole-3-carboxamide [French] [ACD/IUPAC Name]
1-(4-Chlorphenyl)-5-(2,4-dichlorphenyl)-N-(2-methylcyclohexyl)-1H-1,2,4-triazol-3-carboxamid [German] [ACD/IUPAC Name]
1H-1,2,4-Triazole-3-carboxamide, 1-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-N-(2-methylcyclohexyl)- [ACD/Index Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.678
Molar Refractivity: 121.3±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 7.55
ACD/LogD (pH 5.5): 6.14
ACD/BCF (pH 5.5): 27452.59
ACD/KOC (pH 5.5): 52224.47
ACD/LogD (pH 7.4): 5.96
ACD/BCF (pH 7.4): 17887.99
ACD/KOC (pH 7.4): 34029.24
Polar Surface Area: 60 Å2
Polarizability: 48.1±0.5 10-24cm3
Surface Tension: 51.7±7.0 dyne/cm
Molar Volume: 321.7±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) =  7.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  624.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  270.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.35E-014  (Modified Grain method)
    Subcooled liquid VP: 1.69E-011 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):  0.0007984
       log Kow used: 7.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.034699 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.78E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.561E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.24  (KowWin est)
  Log Kaw used:  -13.811  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.051
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1896
   Biowin2 (Non-Linear Model)     :   0.0010
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5002  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8880  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3608
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0873
 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):  2.25E-009 Pa (1.69E-011 mm Hg)
  Log Koa (Koawin est  ): 21.051
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.33E+003 
       Octanol/air (Koa) model:  2.76E+008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.0664 E-12 cm3/molecule-sec
      Half-Life =     0.381 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.573 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.854E+006
      Log Koc:  6.268 

 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 = 4.480 (BCF = 3.021e+004)
       log Kow used: 7.24 (estimated)

 Volatilization from Water:
    Henry LC:  3.78E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.336E+012  hours   (1.39E+011 days)
    Half-Life from Model Lake : 3.639E+013  hours   (1.516E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              93.93  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.15  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       3.46e-005       9.15         1000       
   Water     0.628           4.32e+003    1000       
   Soil      53.1            8.64e+003    1000       
   Sediment  46.2            3.89e+004    0          
     Persistence Time: 1.48e+004 hr

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