ChemSpider 2D Image | {4-[3-(3,5-Dimethyl-1H-pyrazol-1-yl)-4-nitrophenyl]-1-piperazinyl}[4-(2-methyl-2-propanyl)phenyl]methanone | C26H31N5O3

{4-[3-(3,5-Dimethyl-1H-pyrazol-1-yl)-4-nitrophenyl]-1-piperazinyl}[4-(2-methyl-2-propanyl)phenyl]methanone

  • Molecular FormulaC26H31N5O3
  • Average mass461.556 Da
  • Monoisotopic mass461.242676 Da
  • ChemSpider ID2188232

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-(2-methyl-2-propanyl)phenyl]methanon [German] [ACD/IUPAC Name]
{4-[3-(3,5-Dimethyl-1H-pyrazol-1-yl)-4-nitrophenyl]-1-piperazinyl}[4-(2-methyl-2-propanyl)phenyl]methanone [ACD/IUPAC Name]
{4-[3-(3,5-Diméthyl-1H-pyrazol-1-yl)-4-nitrophényl]-1-pipérazinyl}[4-(2-méthyl-2-propanyl)phényl]méthanone [French] [ACD/IUPAC Name]
Methanone, [4-(1,1-dimethylethyl)phenyl][4-[3-(3,5-dimethyl-1H-pyrazol-1-yl)-4-nitrophenyl]-1-piperazinyl]- [ACD/Index Name]
(4-tert-butylphenyl)-[4-[3-(3,5-dimethylpyrazol-1-yl)-4-nitrophenyl]piperazin-1-yl]methanone
(4-tert-butylphenyl){4-[3-(3,5-dimethyl-1H-pyrazol-1-yl)-4-nitrophenyl]piperazin-1-yl}methanone
(4-tert-Butyl-phenyl)-{4-[3-(3,5-dimethyl-pyrazol-1-yl)-4-nitro-phenyl]-piperazin-1-yl}-methanone
1-(4-tert-butylbenzoyl)-4-[3-(3,5-dimethyl-1H-pyrazol-1-yl)-4-nitrophenyl]piperazine
4-(tert-butyl)phenyl 4-[3-(3,5-dimethylpyrazolyl)-4-nitrophenyl]piperazinyl ketone
432501-40-1 [RN]

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

A2737/0116257 [DBID]
EU-0077812 [DBID]
MLS000575087 [DBID]
SMR000196321 [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: 658.7±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 96.9±3.0 kJ/mol
    Flash Point: 352.1±31.5 °C
    Index of Refraction: 1.624
    Molar Refractivity: 133.2±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 5.14
    ACD/LogD (pH 5.5): 4.99
    ACD/BCF (pH 5.5): 3672.02
    ACD/KOC (pH 5.5): 12397.67
    ACD/LogD (pH 7.4): 4.99
    ACD/BCF (pH 7.4): 3672.42
    ACD/KOC (pH 7.4): 12399.00
    Polar Surface Area: 87 Å2
    Polarizability: 52.8±0.5 10-24cm3
    Surface Tension: 47.3±7.0 dyne/cm
    Molar Volume: 377.4±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) =  5.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  606.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  262.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.26E-013  (Modified Grain method)
    Subcooled liquid VP: 5.01E-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):  0.02278
       log Kow used: 5.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.029327 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.25E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.359E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.10  (KowWin est)
  Log Kaw used:  -17.036  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.136
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1531
   Biowin2 (Non-Linear Model)     :   0.0021
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3387  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7004  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5104
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.5807
 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):  6.68E-009 Pa (5.01E-011 mm Hg)
  Log Koa (Koawin est  ): 22.136
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  449 
       Octanol/air (Koa) model:  3.36E+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 = 246.5622 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.521 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    :  1.208E+005
      Log Koc:  5.082 

 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 = 3.224 (BCF = 1676)
       log Kow used: 5.10 (estimated)

 Volatilization from Water:
    Henry LC:  2.25E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  5.59E+015  hours   (2.329E+014 days)
    Half-Life from Model Lake : 6.099E+016  hours   (2.541E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              80.63  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    79.94  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       1.01e-008       1.04         1000       
   Water     2.73            4.32e+003    1000       
   Soil      80.8            8.64e+003    1000       
   Sediment  16.5            3.89e+004    0          
     Persistence Time: 9.74e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement