ChemSpider 2D Image | 1-[4-(1,3-Benzodioxol-5-ylmethyl)-1-piperazinyl]-2-(4-methoxyphenyl)ethanone | C21H24N2O4

1-[4-(1,3-Benzodioxol-5-ylmethyl)-1-piperazinyl]-2-(4-methoxyphenyl)ethanone

  • Molecular FormulaC21H24N2O4
  • Average mass368.426 Da
  • Monoisotopic mass368.173615 Da
  • ChemSpider ID1509691

More details:

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

1-[4-(1,3-Benzodioxol-5-ylmethyl)-1-piperazinyl]-2-(4-methoxyphenyl)ethanon [German] [ACD/IUPAC Name]
1-[4-(1,3-Benzodioxol-5-ylmethyl)-1-piperazinyl]-2-(4-methoxyphenyl)ethanone [ACD/IUPAC Name]
1-[4-(1,3-Benzodioxol-5-ylméthyl)-1-pipérazinyl]-2-(4-méthoxyphényl)éthanone [French] [ACD/IUPAC Name]
Ethanone, 1-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]-2-(4-methoxyphenyl)- [ACD/Index Name]
1-(4-Benzo[1,3]dioxol-5-ylmethyl-piperazin-1-yl)-2-(4-methoxy-phenyl)-ethanone
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(4-methoxyphenyl)ethanone
349617-41-0 [RN]

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

EU-0012974 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 547.2±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 82.6±3.0 kJ/mol
    Flash Point: 284.7±30.1 °C
    Index of Refraction: 1.605
    Molar Refractivity: 101.3±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.64
    ACD/LogD (pH 5.5): 2.25
    ACD/BCF (pH 5.5): 24.07
    ACD/KOC (pH 5.5): 258.05
    ACD/LogD (pH 7.4): 2.66
    ACD/BCF (pH 7.4): 61.73
    ACD/KOC (pH 7.4): 661.83
    Polar Surface Area: 51 Å2
    Polarizability: 40.2±0.5 10-24cm3
    Surface Tension: 52.8±3.0 dyne/cm
    Molar Volume: 294.0±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) =  1.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  494.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  209.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.17E-010  (Modified Grain method)
    Subcooled liquid VP: 3.83E-008 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):  391.5
       log Kow used: 1.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6961.9 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.12E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.164E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.27  (KowWin est)
  Log Kaw used:  -13.339  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.609
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0689
   Biowin2 (Non-Linear Model)     :   0.0031
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9257  (months      )
   Biowin4 (Primary Survey Model) :   3.2227  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0002
   Biowin6 (MITI Non-Linear Model):   0.0075
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.5209
 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):  5.11E-006 Pa (3.83E-008 mm Hg)
  Log Koa (Koawin est  ): 14.609
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.587 
       Octanol/air (Koa) model:  99.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.955 
       Mackay model           :  0.979 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 421.9790 E-12 cm3/molecule-sec
      Half-Life =     0.025 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.250 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     9.639999 E-17 cm3/molecule-sec
      Half-Life =     0.119 Days (at 7E11 mol/cm3)
      Half-Life =      2.853 Hrs
   Fraction sorbed to airborne particulates (phi): 0.967 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  668.7
      Log Koc:  2.825 

 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 = 0.280 (BCF = 1.907)
       log Kow used: 1.27 (estimated)

 Volatilization from Water:
    Henry LC:  1.12E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.003E+012  hours   (4.181E+010 days)
    Half-Life from Model Lake : 1.095E+013  hours   (4.561E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.92  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  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       3.67e-007       0.501        1000       
   Water     39.2            1.44e+003    1000       
   Soil      60.7            2.88e+003    1000       
   Sediment  0.0905          1.3e+004     0          
     Persistence Time: 1.38e+003 hr

    Click to predict properties on the Chemicalize site


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