ChemSpider 2D Image | 1-(2H-1,3-benzodioxol-5-ylmethyl)-4-(2,3-dimethoxybenzoyl)piperazine | C21H24N2O5

1-(2H-1,3-benzodioxol-5-ylmethyl)-4-(2,3-dimethoxybenzoyl)piperazine

  • Molecular FormulaC21H24N2O5
  • Average mass384.426 Da
  • Monoisotopic mass384.168518 Da
  • ChemSpider ID974532

More details:

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

(4-Benzo[1,3]dioxol-5-ylmethyl-piperazin-1-yl)-(2,3-dimethoxy-phenyl)-methanone
[4-(1,3-Benzodioxol-5-ylmethyl)-1-piperazinyl](2,3-dimethoxyphenyl)methanon [German] [ACD/IUPAC Name]
[4-(1,3-Benzodioxol-5-ylmethyl)-1-piperazinyl](2,3-dimethoxyphenyl)methanone [ACD/IUPAC Name]
[4-(1,3-Benzodioxol-5-ylméthyl)-1-pipérazinyl](2,3-diméthoxyphényl)méthanone [French] [ACD/IUPAC Name]
1-(2H-1,3-benzodioxol-5-ylmethyl)-4-(2,3-dimethoxybenzoyl)piperazine
1-[(2H-1,3-benzodioxol-5-yl)methyl]-4-(2,3-dimethoxybenzoyl)piperazine
Methanone, [4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl](2,3-dimethoxyphenyl)- [ACD/Index Name]
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl](2,3-dimethoxyphenyl)methanone
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(2,3-dimethoxyphenyl)methanone
1-(1,3-benzodioxol-5-ylmethyl)-4-(2,3-dimethoxybenzoyl)piperazine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 03050197 [DBID]
MLS000099035 [DBID]
SMR000070449 [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: 552.5±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 83.3±3.0 kJ/mol
    Flash Point: 288.0±30.1 °C
    Index of Refraction: 1.602
    Molar Refractivity: 103.9±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.50
    ACD/LogD (pH 5.5): 1.92
    ACD/BCF (pH 5.5): 14.34
    ACD/KOC (pH 5.5): 190.48
    ACD/LogD (pH 7.4): 2.23
    ACD/BCF (pH 7.4): 29.27
    ACD/KOC (pH 7.4): 388.75
    Polar Surface Area: 60 Å2
    Polarizability: 41.2±0.5 10-24cm3
    Surface Tension: 51.3±3.0 dyne/cm
    Molar Volume: 303.1±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) =  0.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  506.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  215.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.77E-010  (Modified Grain method)
    Subcooled liquid VP: 1.9E-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):  95.33
       log Kow used: 0.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3302.3 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 :   1.63E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.392E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.34  (KowWin est)
  Log Kaw used:  -14.176  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.516
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1385
   Biowin2 (Non-Linear Model)     :   0.0128
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9070  (months      )
   Biowin4 (Primary Survey Model) :   3.3453  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1957
   Biowin6 (MITI Non-Linear Model):   0.0180
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2052
 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):  2.53E-006 Pa (1.9E-008 mm Hg)
  Log Koa (Koawin est  ): 14.516
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.18 
       Octanol/air (Koa) model:  80.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.977 
       Mackay model           :  0.99 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 412.8660 E-12 cm3/molecule-sec
      Half-Life =     0.026 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.653 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): 0.983 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  112.2
      Log Koc:  2.050 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.34 (estimated)

 Volatilization from Water:
    Henry LC:  1.63E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.043E+012  hours   (2.934E+011 days)
    Half-Life from Model Lake : 7.683E+013  hours   (3.201E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       1.25e-007       0.511        1000       
   Water     47.9            1.44e+003    1000       
   Soil      52              2.88e+003    1000       
   Sediment  0.0952          1.3e+004     0          
     Persistence Time: 1.2e+003 hr

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