ChemSpider 2D Image | (4-Methyl-1-piperazinyl)[4-(2-phenoxyethoxy)phenyl]methanone | C20H24N2O3

(4-Methyl-1-piperazinyl)[4-(2-phenoxyethoxy)phenyl]methanone

  • Molecular FormulaC20H24N2O3
  • Average mass340.416 Da
  • Monoisotopic mass340.178680 Da
  • ChemSpider ID4134183

More details:

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

(4-Methyl-1-piperazinyl)[4-(2-phenoxyethoxy)phenyl]methanon [German] [ACD/IUPAC Name]
(4-Methyl-1-piperazinyl)[4-(2-phenoxyethoxy)phenyl]methanone [ACD/IUPAC Name]
(4-Méthyl-1-pipérazinyl)[4-(2-phénoxyéthoxy)phényl]méthanone [French] [ACD/IUPAC Name]
Methanone, (4-methyl-1-piperazinyl)[4-(2-phenoxyethoxy)phenyl]- [ACD/Index Name]
(4-methylpiperazin-1-yl)[4-(2-phenoxyethoxy)phenyl]methanone
(4-methylpiperazin-1-yl)-[4-(2-phenoxyethoxy)phenyl]methanone
(4-Methyl-piperazin-1-yl)-[4-(2-phenoxy-ethoxy)-phenyl]-methanone
(4-methylpiperazino)-[4-(2-phenoxyethoxy)phenyl]methanone
1-methyl-4-[4-(2-phenoxyethoxy)benzoyl]piperazine
4-methylpiperazinyl 4-(2-phenoxyethoxy)phenyl ketone
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 517.2±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 79.0±3.0 kJ/mol
    Flash Point: 266.6±30.1 °C
    Index of Refraction: 1.576
    Molar Refractivity: 97.5±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.55
    ACD/LogD (pH 5.5): 1.38
    ACD/BCF (pH 5.5): 3.23
    ACD/KOC (pH 5.5): 34.67
    ACD/LogD (pH 7.4): 2.58
    ACD/BCF (pH 7.4): 50.73
    ACD/KOC (pH 7.4): 544.70
    Polar Surface Area: 42 Å2
    Polarizability: 38.7±0.5 10-24cm3
    Surface Tension: 45.6±3.0 dyne/cm
    Molar Volume: 294.5±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) =  2.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  464.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  195.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.44E-009  (Modified Grain method)
    Subcooled liquid VP: 2.16E-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):  108
       log Kow used: 2.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  89.107 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.05E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.427E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.13  (KowWin est)
  Log Kaw used:  -13.367  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.497
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9823
   Biowin2 (Non-Linear Model)     :   0.9929
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0436  (months      )
   Biowin4 (Primary Survey Model) :   3.4331  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3837
   Biowin6 (MITI Non-Linear Model):   0.1539
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5989
 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):  2.88E-005 Pa (2.16E-007 mm Hg)
  Log Koa (Koawin est  ): 15.497
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.104 
       Octanol/air (Koa) model:  771 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.79 
       Mackay model           :  0.893 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 168.1757 E-12 cm3/molecule-sec
      Half-Life =     0.064 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.763 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.841 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.033E+004
      Log Koc:  4.014 

 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 = 0.937 (BCF = 8.659)
       log Kow used: 2.13 (estimated)

 Volatilization from Water:
    Henry LC:  1.05E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.029E+012  hours   (4.287E+010 days)
    Half-Life from Model Lake : 1.122E+013  hours   (4.676E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.38  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.29  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       4.49e-008       1.53         1000       
   Water     20.5            1.44e+003    1000       
   Soil      79.4            2.88e+003    1000       
   Sediment  0.0957          1.3e+004     0          
     Persistence Time: 2.02e+003 hr

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