ChemSpider 2D Image | [4-(4-Methoxyphenyl)-1-piperazinyl](1H-1,2,4-triazol-5-yl)methanone | C14H17N5O2

[4-(4-Methoxyphenyl)-1-piperazinyl](1H-1,2,4-triazol-5-yl)methanone

  • Molecular FormulaC14H17N5O2
  • Average mass287.317 Da
  • Monoisotopic mass287.138214 Da
  • ChemSpider ID517734

More details:

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

[4-(4-Methoxyphenyl)-1-piperazinyl](1H-1,2,4-triazol-5-yl)methanon [German] [ACD/IUPAC Name]
[4-(4-Methoxyphenyl)-1-piperazinyl](1H-1,2,4-triazol-5-yl)methanone [ACD/IUPAC Name]
[4-(4-Méthoxyphényl)-1-pipérazinyl](1H-1,2,4-triazol-5-yl)méthanone [French] [ACD/IUPAC Name]
methanone, [4-(4-methoxyphenyl)-1-piperazinyl]-1H-1,2,4-triazol-3-yl-
Methanone, [4-(4-methoxyphenyl)-1-piperazinyl]-1H-1,2,4-triazol-5-yl- [ACD/Index Name]
[4-(4-Methoxy-phenyl)-piperazin-1-yl]-(1H-[1,2,4]triazol-3-yl)-methanone
[4-(4-methoxyphenyl)piperazin-1-yl](1H-1,2,4-triazol-3-yl)methanone
[4-(4-methoxyphenyl)piperazin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone
1-(4-methoxyphenyl)-4-(1H-1,2,4-triazol-3-ylcarbonyl)piperazine
442873-48-5 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-205/40776248 [DBID]
ZINC00317439 [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: 534.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.0±3.0 kJ/mol
Flash Point: 276.8±32.9 °C
Index of Refraction: 1.622
Molar Refractivity: 77.0±0.3 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: -0.56
ACD/LogD (pH 5.5): 0.20
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 30.47
ACD/LogD (pH 7.4): 0.20
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 30.45
Polar Surface Area: 74 Å2
Polarizability: 30.5±0.5 10-24cm3
Surface Tension: 63.6±3.0 dyne/cm
Molar Volume: 218.6±3.0 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) =  0.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  474.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  200.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.64E-009  (Modified Grain method)
    Subcooled liquid VP: 1.18E-007 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):  6441
       log Kow used: 0.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  96792 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.22E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.626E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.41  (KowWin est)
  Log Kaw used:  -14.302  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.712
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7476
   Biowin2 (Non-Linear Model)     :   0.8383
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1971  (months      )
   Biowin4 (Primary Survey Model) :   3.4277  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2148
   Biowin6 (MITI Non-Linear Model):   0.0555
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6654
 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):  1.57E-005 Pa (1.18E-007 mm Hg)
  Log Koa (Koawin est  ): 14.712
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.191 
       Octanol/air (Koa) model:  126 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.873 
       Mackay model           :  0.938 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 173.4801 E-12 cm3/molecule-sec
      Half-Life =     0.062 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.740 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.906 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  933.3
      Log Koc:  2.970 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.41 (estimated)

 Volatilization from Water:
    Henry LC:  1.22E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.135E+012  hours   (3.389E+011 days)
    Half-Life from Model Lake : 8.874E+013  hours   (3.698E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       1.52e-008       1.48         1000       
   Water     47.7            1.44e+003    1000       
   Soil      52.2            2.88e+003    1000       
   Sediment  0.0951          1.3e+004     0          
     Persistence Time: 1.2e+003 hr

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