ChemSpider 2D Image | 4-(4-(4-(4-methoxyphenyl)piperazin-1-yl)phenyl)-1H-1,2,4-triazol-5(4H)-one | C19H21N5O2

4-(4-(4-(4-methoxyphenyl)piperazin-1-yl)phenyl)-1H-1,2,4-triazol-5(4H)-one

  • Molecular FormulaC19H21N5O2
  • Average mass351.402 Da
  • Monoisotopic mass351.169525 Da
  • ChemSpider ID3454785

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

2,4-Dihydro-4-[4-[4-(4-methoxyphenyl)-1-piperazinyl]phenyl]-3H-1,2,4-triazol-3-one
2,4-dihydro-4-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]-3H-1,2,4-triazol-3-one
278-009-6 [EINECS]
3H-1,2,4-Triazol-3-one, 2,4-dihydro-4-[4-[4-(4-methoxyphenyl)-1-piperazinyl]phenyl]- [ACD/Index Name]
4-(4-(4-(4-methoxyphenyl)piperazin-1-yl)phenyl)-1H-1,2,4-triazol-5(4H)-one
4-{4-[4-(4-Methoxyphenyl)-1-piperazinyl]phenyl}-2,4-dihydro-3H-1,2,4-triazol-3-on [German] [ACD/IUPAC Name]
4-{4-[4-(4-Methoxyphenyl)-1-piperazinyl]phenyl}-2,4-dihydro-3H-1,2,4-triazol-3-one [ACD/IUPAC Name]
4-{4-[4-(4-Méthoxyphényl)-1-pipérazinyl]phényl}-2,4-dihydro-3H-1,2,4-triazol-3-one [French] [ACD/IUPAC Name]
4-{4-[4-(4-Methoxyphenyl)piperazin-1-yl]phenyl}-2,4-dihydro-3H-1,2,4-triazol-3-one
74853-07-9 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AP-312/40633639 [DBID]
ZINC04661359 [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: 1.665
    Molar Refractivity: 99.9±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.01
    ACD/LogD (pH 5.5): 0.44
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 12.84
    ACD/LogD (pH 7.4): 1.49
    ACD/BCF (pH 7.4): 7.66
    ACD/KOC (pH 7.4): 143.36
    Polar Surface Area: 60 Å2
    Polarizability: 39.6±0.5 10-24cm3
    Surface Tension: 53.6±7.0 dyne/cm
    Molar Volume: 269.0±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) =  2.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  562.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  241.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.08E-012  (Modified Grain method)
    Subcooled liquid VP: 6.85E-010 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):  74.16
       log Kow used: 2.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.8743 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.35E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.920E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.24  (KowWin est)
  Log Kaw used:  -13.017  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.257
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3016
   Biowin2 (Non-Linear Model)     :   0.0151
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8549  (months      )
   Biowin4 (Primary Survey Model) :   2.8419  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1502
   Biowin6 (MITI Non-Linear Model):   0.0021
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4192
 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):  9.13E-008 Pa (6.85E-010 mm Hg)
  Log Koa (Koawin est  ): 15.257
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  32.8 
       Octanol/air (Koa) model:  444 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 249.6563 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.514 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  2.722E+004
      Log Koc:  4.435 

 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 = 1.025 (BCF = 10.6)
       log Kow used: 2.24 (estimated)

 Volatilization from Water:
    Henry LC:  2.35E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.67E+011  hours   (1.946E+010 days)
    Half-Life from Model Lake : 5.095E+012  hours   (2.123E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.54  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.44  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       3.15e-005       1.03         1000       
   Water     18.5            1.44e+003    1000       
   Soil      81.4            2.88e+003    1000       
   Sediment  0.101           1.3e+004     0          
     Persistence Time: 2.13e+003 hr

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