ChemSpider 2D Image | 2-(4-Isopropylphenoxy)-1-[4-(2-pyridinyl)-1-piperazinyl]ethanone | C20H25N3O2

2-(4-Isopropylphenoxy)-1-[4-(2-pyridinyl)-1-piperazinyl]ethanone

  • Molecular FormulaC20H25N3O2
  • Average mass339.431 Da
  • Monoisotopic mass339.194672 Da
  • ChemSpider ID685271

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

2-(4-Isopropyl-phenoxy)-1-(4-pyridin-2-yl-piperazin-1-yl)-ethanone
2-(4-Isopropylphenoxy)-1-[4-(2-pyridinyl)-1-piperazinyl]ethanon [German] [ACD/IUPAC Name]
2-(4-Isopropylphenoxy)-1-[4-(2-pyridinyl)-1-piperazinyl]ethanone [ACD/IUPAC Name]
2-(4-Isopropylphénoxy)-1-[4-(2-pyridinyl)-1-pipérazinyl]éthanone [French] [ACD/IUPAC Name]
2-(4-Isopropylphenoxy)-1-[4-(pyridin-2-yl)piperazin-1-yl]ethanone
Ethanone, 2-[4-(1-methylethyl)phenoxy]-1-[4-(2-pyridinyl)-1-piperazinyl]- [ACD/Index Name]
1-[(4-isopropylphenoxy)acetyl]-4-(2-pyridinyl)piperazine
2-(4-propan-2-ylphenoxy)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
2-[4-(PROPAN-2-YL)PHENOXY]-1-[4-(PYRIDIN-2-YL)PIPERAZIN-1-YL]ETHAN-1-ONE
2-[4-(propan-2-yl)phenoxy]-1-[4-(pyridin-2-yl)piperazin-1-yl]ethanone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 04087474 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 543.9±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 82.2±3.0 kJ/mol
    Flash Point: 282.7±30.1 °C
    Index of Refraction: 1.575
    Molar Refractivity: 97.8±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.70
    ACD/LogD (pH 5.5): 0.64
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 4.38
    ACD/LogD (pH 7.4): 1.91
    ACD/BCF (pH 7.4): 9.01
    ACD/KOC (pH 7.4): 80.98
    Polar Surface Area: 46 Å2
    Polarizability: 38.8±0.5 10-24cm3
    Surface Tension: 48.0±3.0 dyne/cm
    Molar Volume: 295.7±3.0 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) =  3.38
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  462.33  (Adapted Stein & Brown method)
        Melting Pt (deg C):  195.00  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  3.96E-009  (Modified Grain method)
        Subcooled liquid VP: 2.43E-007 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):  9.262
           log Kow used: 3.38 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  3646.5 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   2.86E-015  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.910E-010 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  3.38  (KowWin est)
      Log Kaw used:  -12.932  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  16.312
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.6228
       Biowin2 (Non-Linear Model)     :   0.4612
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   1.7929  (months      )
       Biowin4 (Primary Survey Model) :   3.2653  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.0910
       Biowin6 (MITI Non-Linear Model):   0.0235
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -1.4456
     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):  3.24E-005 Pa (2.43E-007 mm Hg)
      Log Koa (Koawin est  ): 16.312
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.0926 
           Octanol/air (Koa) model:  5.04E+003 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.77 
           Mackay model           :  0.881 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 106.0233 E-12 cm3/molecule-sec
          Half-Life =     0.101 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.211 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.825 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  2.216E+004
          Log Koc:  4.346 
    
     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 = 1.905 (BCF = 80.31)
           log Kow used: 3.38 (estimated)
    
     Volatilization from Water:
        Henry LC:  2.86E-015 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 3.772E+011  hours   (1.572E+010 days)
        Half-Life from Model Lake : 4.115E+012  hours   (1.714E+011 days)
    
     Removal In Wastewater Treatment:
        Total removal:              10.58  percent
        Total biodegradation:        0.16  percent
        Total sludge adsorption:    10.41  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       7.98e-008       2.42         1000       
       Water     9.44            1.44e+003    1000       
       Soil      90              2.88e+003    1000       
       Sediment  0.601           1.3e+004     0          
         Persistence Time: 2.8e+003 hr
    
    
    
    
                        

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