ChemSpider 2D Image | [4-(1,3-Benzodioxol-5-ylmethyl)-1-piperazinyl](3,4-diethoxyphenyl)methanone | C23H28N2O5

[4-(1,3-Benzodioxol-5-ylmethyl)-1-piperazinyl](3,4-diethoxyphenyl)methanone

  • Molecular FormulaC23H28N2O5
  • Average mass412.479 Da
  • Monoisotopic mass412.199829 Da
  • ChemSpider ID974272

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

(4-Benzo[1,3]dioxol-5-ylmethyl-piperazin-1-yl)-(3,4-diethoxy-phenyl)-methanone
[4-(1,3-Benzodioxol-5-ylmethyl)-1-piperazinyl](3,4-diethoxyphenyl)methanon [German] [ACD/IUPAC Name]
[4-(1,3-Benzodioxol-5-ylmethyl)-1-piperazinyl](3,4-diethoxyphenyl)methanone [ACD/IUPAC Name]
[4-(1,3-Benzodioxol-5-ylméthyl)-1-pipérazinyl](3,4-diéthoxyphényl)méthanone [French] [ACD/IUPAC Name]
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl](3,4-diethoxyphenyl)methanone
Methanone, [4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl](3,4-diethoxyphenyl)- [ACD/Index Name]
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(3,4-diethoxyphenyl)methanone
1-(1,3-benzodioxol-5-ylmethyl)-4-(3,4-diethoxybenzoyl)piperazine
349438-64-8 [RN]
4-(2H-benzo[3,4-d]1,3-dioxolen-5-ylmethyl)piperazinyl 3,4-diethoxyphenyl ketone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 03033439 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 569.8±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 85.5±3.0 kJ/mol
    Flash Point: 298.4±30.1 °C
    Index of Refraction: 1.588
    Molar Refractivity: 113.2±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.81
    ACD/LogD (pH 5.5): 2.48
    ACD/BCF (pH 5.5): 36.57
    ACD/KOC (pH 5.5): 356.68
    ACD/LogD (pH 7.4): 2.85
    ACD/BCF (pH 7.4): 86.32
    ACD/KOC (pH 7.4): 842.01
    Polar Surface Area: 60 Å2
    Polarizability: 44.9±0.5 10-24cm3
    Surface Tension: 49.5±3.0 dyne/cm
    Molar Volume: 336.1±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) =  1.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  529.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  226.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.37E-011  (Modified Grain method)
    Subcooled liquid VP: 4.87E-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):  189.1
       log Kow used: 1.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  298.79 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 :   2.88E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.672E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.33  (KowWin est)
  Log Kaw used:  -13.929  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.259
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1252
   Biowin2 (Non-Linear Model)     :   0.0086
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8450  (months      )
   Biowin4 (Primary Survey Model) :   3.3048  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2111
   Biowin6 (MITI Non-Linear Model):   0.0189
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1532
 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):  6.49E-007 Pa (4.87E-009 mm Hg)
  Log Koa (Koawin est  ): 15.259
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.62 
       Octanol/air (Koa) model:  446 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 423.5536 E-12 cm3/molecule-sec
      Half-Life =     0.025 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.182 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): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  373.7
      Log Koc:  2.573 

 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 = 0.320 (BCF = 2.091)
       log Kow used: 1.33 (estimated)

 Volatilization from Water:
    Henry LC:  2.88E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.129E+012  hours   (1.72E+011 days)
    Half-Life from Model Lake : 4.504E+013  hours   (1.877E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.93  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  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       7.65e-007       0.5          1000       
   Water     38.1            1.44e+003    1000       
   Soil      61.8            2.88e+003    1000       
   Sediment  0.0901          1.3e+004     0          
     Persistence Time: 1.4e+003 hr

    Click to predict properties on the Chemicalize site


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