ChemSpider 2D Image | (1-Methyl-1H-pyrazol-5-yl)(4-phenyl-1-piperazinyl)methanone | C15H18N4O

(1-Methyl-1H-pyrazol-5-yl)(4-phenyl-1-piperazinyl)methanone

  • Molecular FormulaC15H18N4O
  • Average mass270.330 Da
  • Monoisotopic mass270.148071 Da
  • ChemSpider ID1026785

More details:

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

(1-Methyl-1H-pyrazol-5-yl)(4-phenyl-1-piperazinyl)methanon [German] [ACD/IUPAC Name]
(1-Methyl-1H-pyrazol-5-yl)(4-phenyl-1-piperazinyl)methanone [ACD/IUPAC Name]
(1-Méthyl-1H-pyrazol-5-yl)(4-phényl-1-pipérazinyl)méthanone [French] [ACD/IUPAC Name]
Methanone, (1-methyl-1H-pyrazol-5-yl)(4-phenyl-1-piperazinyl)- [ACD/Index Name]
(1-methyl-1H-pyrazol-5-yl)(4-phenylpiperazin-1-yl)methanone
(2-Methyl-2H-pyrazol-3-yl)-(4-phenyl-piperazin-1-yl)-methanone
(2-methylpyrazol-3-yl)-(4-phenylpiperazin-1-yl)methanone
1-(1-METHYL-1H-PYRAZOLE-5-CARBONYL)-4-PHENYLPIPERAZINE
1-(2-METHYLPYRAZOLE-3-CARBONYL)-4-PHENYLPIPERAZINE
1-[(1-methyl-1H-pyrazol-5-yl)carbonyl]-4-phenylpiperazine
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 473.8±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 73.7±3.0 kJ/mol
    Flash Point: 240.3±25.9 °C
    Index of Refraction: 1.636
    Molar Refractivity: 79.6±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: -0.62
    ACD/LogD (pH 5.5): 0.98
    ACD/BCF (pH 5.5): 3.29
    ACD/KOC (pH 5.5): 81.62
    ACD/LogD (pH 7.4): 0.99
    ACD/BCF (pH 7.4): 3.30
    ACD/KOC (pH 7.4): 81.85
    Polar Surface Area: 41 Å2
    Polarizability: 31.6±0.5 10-24cm3
    Surface Tension: 49.6±7.0 dyne/cm
    Molar Volume: 222.1±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) =  1.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  413.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  172.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.2E-007  (Modified Grain method)
    Subcooled liquid VP: 3.97E-006 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):  641.8
       log Kow used: 1.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12680 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.06E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.651E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.70  (KowWin est)
  Log Kaw used:  -11.363  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.063
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7518
   Biowin2 (Non-Linear Model)     :   0.8081
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3148  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3800  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0865
   Biowin6 (MITI Non-Linear Model):   0.0315
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8161
 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):  0.000529 Pa (3.97E-006 mm Hg)
  Log Koa (Koawin est  ): 13.063
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00567 
       Octanol/air (Koa) model:  2.84 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.17 
       Mackay model           :  0.312 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 225.2964 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.570 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.241 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  235
      Log Koc:  2.371 

 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 = 0.610 (BCF = 4.07)
       log Kow used: 1.70 (estimated)

 Volatilization from Water:
    Henry LC:  1.06E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.082E+009  hours   (3.784E+008 days)
    Half-Life from Model Lake : 9.907E+010  hours   (4.128E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.05  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.95  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       1.43e-006       1.14         1000       
   Water     28.9            900          1000       
   Soil      71              1.8e+003     1000       
   Sediment  0.0834          8.1e+003     0          
     Persistence Time: 1.27e+003 hr

    Click to predict properties on the Chemicalize site


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