ChemSpider 2D Image | N-(4-Acetamidophenyl)-1,5-diphenyl-1H-1,2,3-triazole-4-carboxamide | C23H19N5O2

N-(4-Acetamidophenyl)-1,5-diphenyl-1H-1,2,3-triazole-4-carboxamide

  • Molecular FormulaC23H19N5O2
  • Average mass397.429 Da
  • Monoisotopic mass397.153870 Da
  • ChemSpider ID7440964

More details:

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

1H-1,2,3-Triazole-4-carboxamide, N-[4-(acetylamino)phenyl]-1,5-diphenyl- [ACD/Index Name]
N-(4-Acetamidophenyl)-1,5-diphenyl-1H-1,2,3-triazol-4-carboxamid [German] [ACD/IUPAC Name]
N-(4-Acetamidophenyl)-1,5-diphenyl-1H-1,2,3-triazole-4-carboxamide [ACD/IUPAC Name]
N-(4-Acétamidophényl)-1,5-diphényl-1H-1,2,3-triazole-4-carboxamide [French] [ACD/IUPAC Name]
1,5-Diphenyl-1H-[1,2,3]triazole-4-carboxylic acid (4-acetylamino-phenyl)-amide
904813-92-9 [RN]
N-(4-acetamidophenyl)-1,5-diphenyltriazole-4-carboxamide
N-[4-(acetylamino)phenyl]-1,5-diphenyl-1H-1,2,3-triazole-4-carboxamide
N-{4-[(1,5-diphenyl-1,2,3-triazol-4-yl)carbonylamino]phenyl}acetamide

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

ZINC08022007 [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.667
    Molar Refractivity: 116.0±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.13
    ACD/LogD (pH 5.5): 2.41
    ACD/BCF (pH 5.5): 40.22
    ACD/KOC (pH 5.5): 489.85
    ACD/LogD (pH 7.4): 2.41
    ACD/BCF (pH 7.4): 40.20
    ACD/KOC (pH 7.4): 489.67
    Polar Surface Area: 89 Å2
    Polarizability: 46.0±0.5 10-24cm3
    Surface Tension: 52.7±7.0 dyne/cm
    Molar Volume: 311.9±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) =  3.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  688.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  300.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.74E-016  (Modified Grain method)
    Subcooled liquid VP: 3.3E-013 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):  3.981
       log Kow used: 3.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.76129 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.73E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.599E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.40  (KowWin est)
  Log Kaw used:  -17.150  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.550
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2348
   Biowin2 (Non-Linear Model)     :   0.9982
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2565  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6950  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1015
   Biowin6 (MITI Non-Linear Model):   0.0042
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2789
 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):  4.4E-011 Pa (3.3E-013 mm Hg)
  Log Koa (Koawin est  ): 20.550
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.82E+004 
       Octanol/air (Koa) model:  8.71E+007 
   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 =  13.4720 E-12 cm3/molecule-sec
      Half-Life =     0.794 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.527 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    :  4.034E+005
      Log Koc:  5.606 

 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 = 1.916 (BCF = 82.5)
       log Kow used: 3.40 (estimated)

 Volatilization from Water:
    Henry LC:  1.73E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.747E+015  hours   (2.811E+014 days)
    Half-Life from Model Lake :  7.36E+016  hours   (3.067E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              10.95  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    10.78  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       7.92e-006       19.1         1000       
   Water     11.8            900          1000       
   Soil      87.6            1.8e+003     1000       
   Sediment  0.674           8.1e+003     0          
     Persistence Time: 1.83e+003 hr

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