ChemSpider 2D Image | {4-[3-(3,5-Dimethyl-1H-pyrazol-1-yl)-4-nitrophenyl]-1-piperazinyl}(4-ethoxyphenyl)methanone | C24H27N5O4

{4-[3-(3,5-Dimethyl-1H-pyrazol-1-yl)-4-nitrophenyl]-1-piperazinyl}(4-ethoxyphenyl)methanone

  • Molecular FormulaC24H27N5O4
  • Average mass449.502 Da
  • Monoisotopic mass449.206299 Da
  • ChemSpider ID2189393

More details:

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

{4-[3-(3,5-Dimethyl-1H-pyrazol-1-yl)-4-nitrophenyl]-1-piperazinyl}(4-ethoxyphenyl)methanon [German] [ACD/IUPAC Name]
{4-[3-(3,5-Dimethyl-1H-pyrazol-1-yl)-4-nitrophenyl]-1-piperazinyl}(4-ethoxyphenyl)methanone [ACD/IUPAC Name]
{4-[3-(3,5-Diméthyl-1H-pyrazol-1-yl)-4-nitrophényl]-1-pipérazinyl}(4-éthoxyphényl)méthanone [French] [ACD/IUPAC Name]
Methanone, [4-[3-(3,5-dimethyl-1H-pyrazol-1-yl)-4-nitrophenyl]-1-piperazinyl](4-ethoxyphenyl)- [ACD/Index Name]
[4-[3-(3,5-dimethylpyrazol-1-yl)-4-nitrophenyl]piperazin-1-yl]-(4-ethoxyphenyl)methanone
{4-[3-(3,5-dimethyl-1H-pyrazol-1-yl)-4-nitrophenyl]piperazin-1-yl}(4-ethoxyphenyl)methanone
{4-[3-(3,5-Dimethyl-pyrazol-1-yl)-4-nitro-phenyl]-piperazin-1-yl}-(4-ethoxy-phenyl)-methanone
1-[3-(3,5-dimethyl-1H-pyrazol-1-yl)-4-nitrophenyl]-4-(4-ethoxybenzoyl)piperazine
4-[3-(3,5-dimethylpyrazolyl)-4-nitrophenyl]piperazinyl 4-ethoxyphenyl ketone
432532-33-7 [RN]

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

A3045/0128554 [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: 672.0±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.1 mmHg at 25°C
    Enthalpy of Vaporization: 98.7±3.0 kJ/mol
    Flash Point: 360.2±31.5 °C
    Index of Refraction: 1.639
    Molar Refractivity: 125.2±0.5 cm3
    #H bond acceptors: 9
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.50
    ACD/LogD (pH 5.5): 4.05
    ACD/BCF (pH 5.5): 708.69
    ACD/KOC (pH 5.5): 3818.97
    ACD/LogD (pH 7.4): 4.05
    ACD/BCF (pH 7.4): 708.77
    ACD/KOC (pH 7.4): 3819.38
    Polar Surface Area: 96 Å2
    Polarizability: 49.6±0.5 10-24cm3
    Surface Tension: 51.3±7.0 dyne/cm
    Molar Volume: 348.1±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) =  3.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  606.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  262.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.22E-013  (Modified Grain method)
    Subcooled liquid VP: 4.87E-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):  0.3767
       log Kow used: 3.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.21708 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.83E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.916E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.76  (KowWin est)
  Log Kaw used:  -18.554  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.314
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4746
   Biowin2 (Non-Linear Model)     :   0.1179
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5194  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9483  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2983
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.8833
 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):  6.49E-009 Pa (4.87E-011 mm Hg)
  Log Koa (Koawin est  ): 22.314
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  462 
       Octanol/air (Koa) model:  5.06E+009 
   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 = 252.2338 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.509 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    :  2.222E+004
      Log Koc:  4.347 

 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 = 2.195 (BCF = 156.5)
       log Kow used: 3.76 (estimated)

 Volatilization from Water:
    Henry LC:  6.83E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.817E+017  hours   (7.573E+015 days)
    Half-Life from Model Lake : 1.983E+018  hours   (8.261E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              20.42  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    20.18  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       3.9e-010        1.02         1000       
   Water     4.34            4.32e+003    1000       
   Soil      94.7            8.64e+003    1000       
   Sediment  0.972           3.89e+004    0          
     Persistence Time: 7.9e+003 hr

    Click to predict properties on the Chemicalize site


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