ChemSpider 2D Image | {1-[(2,5-Dimethylphenoxy)methyl]-1H-pyrazol-3-yl}[4-(4-methylbenzyl)-1-piperazinyl]methanone | C25H30N4O2

{1-[(2,5-Dimethylphenoxy)methyl]-1H-pyrazol-3-yl}[4-(4-methylbenzyl)-1-piperazinyl]methanone

  • Molecular FormulaC25H30N4O2
  • Average mass418.531 Da
  • Monoisotopic mass418.236877 Da
  • ChemSpider ID3963122

More details:

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

{1-[(2,5-Dimethylphenoxy)methyl]-1H-pyrazol-3-yl}[4-(4-methylbenzyl)-1-piperazinyl]methanon [German] [ACD/IUPAC Name]
{1-[(2,5-Dimethylphenoxy)methyl]-1H-pyrazol-3-yl}[4-(4-methylbenzyl)-1-piperazinyl]methanone [ACD/IUPAC Name]
{1-[(2,5-Diméthylphénoxy)méthyl]-1H-pyrazol-3-yl}[4-(4-méthylbenzyl)-1-pipérazinyl]méthanone [French] [ACD/IUPAC Name]
Methanone, [1-[(2,5-dimethylphenoxy)methyl]-1H-pyrazol-3-yl][4-[(4-methylphenyl)methyl]-1-piperazinyl]- [ACD/Index Name]
[1-(2,5-Dimethyl-phenoxymethyl)-1H-pyrazol-3-yl]-[4-(4-methyl-benzyl)-piperazin-1-yl]-methanone
[1-[(2,5-dimethylphenoxy)methyl]pyrazol-3-yl]-[4-[(4-methylphenyl)methyl]piperazin-1-yl]methanone
{1-[(2,5-dimethylphenoxy)methyl]-1H-pyrazol-3-yl}[4-(4-methylbenzyl)piperazin-1-yl]methanone
1-({1-[(2,5-dimethylphenoxy)methyl]-1H-pyrazol-3-yl}carbonyl)-4-(4-methylbenzyl)piperazine
1-[(2,5-dimethylphenoxy)methyl]pyrazol-3-yl 4-[(4-methylphenyl)methyl]piperazinyl ketone
1005642-82-9 [RN]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 595.7±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 88.8±3.0 kJ/mol
    Flash Point: 314.1±30.1 °C
    Index of Refraction: 1.608
    Molar Refractivity: 124.2±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.63
    ACD/LogD (pH 5.5): 2.70
    ACD/BCF (pH 5.5): 41.31
    ACD/KOC (pH 5.5): 284.78
    ACD/LogD (pH 7.4): 3.53
    ACD/BCF (pH 7.4): 276.15
    ACD/KOC (pH 7.4): 1903.89
    Polar Surface Area: 51 Å2
    Polarizability: 49.2±0.5 10-24cm3
    Surface Tension: 44.1±7.0 dyne/cm
    Molar Volume: 358.9±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) =  4.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  555.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  238.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.09E-012  (Modified Grain method)
    Subcooled liquid VP: 1.03E-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):  0.2234
       log Kow used: 4.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.2879 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.13E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.255E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.71  (KowWin est)
  Log Kaw used:  -15.060  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.770
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8491
   Biowin2 (Non-Linear Model)     :   0.8196
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6826  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0328  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0250
   Biowin6 (MITI Non-Linear Model):   0.0071
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.0642
 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):  1.37E-007 Pa (1.03E-009 mm Hg)
  Log Koa (Koawin est  ): 19.770
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  21.8 
       Octanol/air (Koa) model:  1.45E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 234.4165 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.548 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.433E+005
      Log Koc:  5.156 

 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 = 2.926 (BCF = 843.6)
       log Kow used: 4.71 (estimated)

 Volatilization from Water:
    Henry LC:  2.13E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.623E+013  hours   (2.343E+012 days)
    Half-Life from Model Lake : 6.135E+014  hours   (2.556E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              66.44  percent
    Total biodegradation:        0.60  percent
    Total sludge adsorption:    65.84  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       4.47e-008       1.1          1000       
   Water     3.33            4.32e+003    1000       
   Soil      88.3            8.64e+003    1000       
   Sediment  8.36            3.89e+004    0          
     Persistence Time: 8.88e+003 hr

    Click to predict properties on the Chemicalize site


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