ChemSpider 2D Image | 1-[1-(4-Chlorophenyl)-4-[4-(dimethylamino)phenyl]-5-(1H-indol-3-yl)-4,5-dihydro-1H-1,2,4-triazol-3-yl]ethanone | C26H24ClN5O

1-[1-(4-Chlorophenyl)-4-[4-(dimethylamino)phenyl]-5-(1H-indol-3-yl)-4,5-dihydro-1H-1,2,4-triazol-3-yl]ethanone

  • Molecular FormulaC26H24ClN5O
  • Average mass457.955 Da
  • Monoisotopic mass457.166931 Da
  • ChemSpider ID4305969

More details:

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

1-[1-(4-Chlorophenyl)-4-[4-(dimethylamino)phenyl]-5-(1H-indol-3-yl)-4,5-dihydro-1H-1,2,4-triazol-3-yl]ethanone [ACD/IUPAC Name]
1-[1-(4-Chlorophényl)-4-[4-(diméthylamino)phényl]-5-(1H-indol-3-yl)-4,5-dihydro-1H-1,2,4-triazol-3-yl]éthanone [French] [ACD/IUPAC Name]
1-[1-(4-Chlorphenyl)-4-[4-(dimethylamino)phenyl]-5-(1H-indol-3-yl)-4,5-dihydro-1H-1,2,4-triazol-3-yl]ethanon [German] [ACD/IUPAC Name]
Ethanone, 1-[1-(4-chlorophenyl)-4-[4-(dimethylamino)phenyl]-4,5-dihydro-5-(1H-indol-3-yl)-1H-1,2,4-triazol-3-yl]- [ACD/Index Name]
1-[1-(4-Chloro-phenyl)-4-(4-dimethylamino-phenyl)-5-(1H-indol-3-yl)-4,5-dihydro-1H-[1,2,4]triazol-3-yl]-ethanone
1-[2-(4-CHLOROPHENYL)-4-(4-DIMETHYLAMINOPHENYL)-3-(1H-INDOL-3-YL)-3H-1,2,4-TRIAZOL-5-YL]ETHANONE
1-[2-(4-chlorophenyl)-4-[4-(dimethylamino)phenyl]-3-(1H-indol-3-yl)-3H-1,2,4-triazol-5-yl]ethanone
375349-55-6 [RN]

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

EU-0082659 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 660.0±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 97.1±3.0 kJ/mol
    Flash Point: 353.0±34.3 °C
    Index of Refraction: 1.672
    Molar Refractivity: 132.5±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.28
    ACD/LogD (pH 5.5): 4.17
    ACD/BCF (pH 5.5): 668.15
    ACD/KOC (pH 5.5): 2701.66
    ACD/LogD (pH 7.4): 4.62
    ACD/BCF (pH 7.4): 1900.97
    ACD/KOC (pH 7.4): 7686.53
    Polar Surface Area: 55 Å2
    Polarizability: 52.5±0.5 10-24cm3
    Surface Tension: 49.3±7.0 dyne/cm
    Molar Volume: 353.9±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) =  4.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  610.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  264.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.28E-014  (Modified Grain method)
    Subcooled liquid VP: 3.89E-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):  0.08807
       log Kow used: 4.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.011734 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.68E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.350E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.89  (KowWin est)
  Log Kaw used:  -11.960  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.850
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1487
   Biowin2 (Non-Linear Model)     :   0.0003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7032  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7114  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5129
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4792
 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):  5.19E-009 Pa (3.89E-011 mm Hg)
  Log Koa (Koawin est  ): 16.850
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  578 
       Octanol/air (Koa) model:  1.74E+004 
   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 = 510.0176 E-12 cm3/molecule-sec
      Half-Life =     0.021 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.100 Min
   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    :  2.824E+006
      Log Koc:  6.451 

 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 = 3.067 (BCF = 1167)
       log Kow used: 4.89 (estimated)

 Volatilization from Water:
    Henry LC:  2.68E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.675E+010  hours   (1.948E+009 days)
    Half-Life from Model Lake :   5.1E+011  hours   (2.125E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              73.92  percent
    Total biodegradation:        0.65  percent
    Total sludge adsorption:    73.26  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       0.0012          0.503        1000       
   Water     3.54            4.32e+003    1000       
   Soil      83              8.64e+003    1000       
   Sediment  13.4            3.89e+004    0          
     Persistence Time: 7.73e+003 hr

    Click to predict properties on the Chemicalize site


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