ChemSpider 2D Image | 1-{4-[3-(3,5-Dimethyl-1H-pyrazol-1-yl)-4-nitrophenyl]-1-piperazinyl}-2,2-dimethyl-1-propanone | C20H27N5O3

1-{4-[3-(3,5-Dimethyl-1H-pyrazol-1-yl)-4-nitrophenyl]-1-piperazinyl}-2,2-dimethyl-1-propanone

  • Molecular FormulaC20H27N5O3
  • Average mass385.460 Da
  • Monoisotopic mass385.211395 Da
  • ChemSpider ID2199044

More details:

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

1-{4-[3-(3,5-Dimethyl-1H-pyrazol-1-yl)-4-nitrophenyl]-1-piperazinyl}-2,2-dimethyl-1-propanon [German] [ACD/IUPAC Name]
1-{4-[3-(3,5-Dimethyl-1H-pyrazol-1-yl)-4-nitrophenyl]-1-piperazinyl}-2,2-dimethyl-1-propanone [ACD/IUPAC Name]
1-{4-[3-(3,5-Diméthyl-1H-pyrazol-1-yl)-4-nitrophényl]-1-pipérazinyl}-2,2-diméthyl-1-propanone [French] [ACD/IUPAC Name]
1-Propanone, 1-[4-[3-(3,5-dimethyl-1H-pyrazol-1-yl)-4-nitrophenyl]-1-piperazinyl]-2,2-dimethyl- [ACD/Index Name]
1-(2,2-dimethylpropanoyl)-4-[3-(3,5-dimethyl-1H-pyrazol-1-yl)-4-nitrophenyl]piperazine
1-[4-[3-(3,5-dimethylpyrazol-1-yl)-4-nitrophenyl]piperazin-1-yl]-2,2-dimethylpropan-1-one
1-{4-[3-(3,5-dimethyl-1H-pyrazol-1-yl)-4-nitrophenyl]piperazin-1-yl}-2,2-dimethylpropan-1-one
1-{4-[3-(3,5-Dimethyl-pyrazol-1-yl)-4-nitro-phenyl]-piperazin-1-yl}-2,2-dimethyl-propan-1-one
509113-60-4 [RN]

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

ZINC04687551 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 598.5±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 89.1±3.0 kJ/mol
    Flash Point: 315.7±30.1 °C
    Index of Refraction: 1.615
    Molar Refractivity: 108.1±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.97
    ACD/LogD (pH 5.5): 3.54
    ACD/BCF (pH 5.5): 287.90
    ACD/KOC (pH 5.5): 2004.08
    ACD/LogD (pH 7.4): 3.54
    ACD/BCF (pH 7.4): 287.95
    ACD/KOC (pH 7.4): 2004.38
    Polar Surface Area: 87 Å2
    Polarizability: 42.9±0.5 10-24cm3
    Surface Tension: 47.5±7.0 dyne/cm
    Molar Volume: 309.6±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) =  3.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  522.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.66E-011  (Modified Grain method)
    Subcooled liquid VP: 7.46E-009 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):  2.172
       log Kow used: 3.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  23.142 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.03E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.322E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.34  (KowWin est)
  Log Kaw used:  -16.376  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.716
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1893
   Biowin2 (Non-Linear Model)     :   0.0062
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5069  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8101  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3169
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.1990
 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):  9.95E-007 Pa (7.46E-009 mm Hg)
  Log Koa (Koawin est  ): 19.716
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.02 
       Octanol/air (Koa) model:  1.28E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.991 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 247.6516 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.518 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7826
      Log Koc:  3.894 

 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 = 1.869 (BCF = 73.9)
       log Kow used: 3.34 (estimated)

 Volatilization from Water:
    Henry LC:  1.03E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.116E+015  hours   (4.65E+013 days)
    Half-Life from Model Lake : 1.217E+016  hours   (5.073E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               9.87  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.72  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       3.38e-010       1.04         1000       
   Water     5.25            4.32e+003    1000       
   Soil      94.4            8.64e+003    1000       
   Sediment  0.366           3.89e+004    0          
     Persistence Time: 7.31e+003 hr

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