ChemSpider 2D Image | [4-(2-Ethoxyphenyl)-1-piperazinyl](4-propylphenyl)methanone | C22H28N2O2

[4-(2-Ethoxyphenyl)-1-piperazinyl](4-propylphenyl)methanone

  • Molecular FormulaC22H28N2O2
  • Average mass352.470 Da
  • Monoisotopic mass352.215088 Da
  • ChemSpider ID1047376

More details:

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

[4-(2-Ethoxyphenyl)-1-piperazinyl](4-propylphenyl)methanon [German] [ACD/IUPAC Name]
[4-(2-Ethoxyphenyl)-1-piperazinyl](4-propylphenyl)methanone [ACD/IUPAC Name]
[4-(2-Éthoxyphényl)-1-pipérazinyl](4-propylphényl)méthanone [French] [ACD/IUPAC Name]
Methanone, [4-(2-ethoxyphenyl)-1-piperazinyl](4-propylphenyl)- [ACD/Index Name]
[4-(2-ethoxyphenyl)piperazin-1-yl](4-propylphenyl)methanone
[4-(2-ethoxyphenyl)piperazin-1-yl]-(4-propylphenyl)methanone
[4-(2-Ethoxy-phenyl)-piperazin-1-yl]-(4-propyl-phenyl)-methanone
1-(2-ethoxyphenyl)-4-(4-propylbenzoyl)piperazine
MFCD06625097

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

MLS000066294 [DBID]
SMR000080721 [DBID]
ZINC01055938 [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: 527.7±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 80.2±3.0 kJ/mol
    Flash Point: 273.0±30.1 °C
    Index of Refraction: 1.572
    Molar Refractivity: 105.2±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.71
    ACD/LogD (pH 5.5): 4.24
    ACD/BCF (pH 5.5): 984.27
    ACD/KOC (pH 5.5): 4828.56
    ACD/LogD (pH 7.4): 4.24
    ACD/BCF (pH 7.4): 986.26
    ACD/KOC (pH 7.4): 4838.34
    Polar Surface Area: 33 Å2
    Polarizability: 41.7±0.5 10-24cm3
    Surface Tension: 44.0±3.0 dyne/cm
    Molar Volume: 319.6±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) =  4.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  475.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  201.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.57E-009  (Modified Grain method)
    Subcooled liquid VP: 1.14E-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):  0.7838
       log Kow used: 4.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0357 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.11E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.290E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.55  (KowWin est)
  Log Kaw used:  -10.343  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.893
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7712
   Biowin2 (Non-Linear Model)     :   0.7854
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9783  (months      )
   Biowin4 (Primary Survey Model) :   3.2652  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0891
   Biowin6 (MITI Non-Linear Model):   0.0266
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1011
 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):  1.52E-005 Pa (1.14E-007 mm Hg)
  Log Koa (Koawin est  ): 14.893
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.197 
       Octanol/air (Koa) model:  192 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.877 
       Mackay model           :  0.94 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 185.6144 E-12 cm3/molecule-sec
      Half-Life =     0.058 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.691 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.909 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.871E+004
      Log Koc:  4.272 

 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 = 2.801 (BCF = 632.4)
       log Kow used: 4.55 (estimated)

 Volatilization from Water:
    Henry LC:  1.11E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.903E+008  hours   (4.126E+007 days)
    Half-Life from Model Lake :  1.08E+010  hours   (4.501E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              58.63  percent
    Total biodegradation:        0.54  percent
    Total sludge adsorption:    58.09  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       5.51e-005       1.38         1000       
   Water     7.57            1.44e+003    1000       
   Soil      84              2.88e+003    1000       
   Sediment  8.39            1.3e+004     0          
     Persistence Time: 3.12e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement