ChemSpider 2D Image | 2-{1-[4-(1,3-Benzodioxol-5-ylmethyl)-1-piperazinyl]-1-oxo-2-propanyl}-1H-isoindole-1,3(2H)-dione | C23H23N3O5

2-{1-[4-(1,3-Benzodioxol-5-ylmethyl)-1-piperazinyl]-1-oxo-2-propanyl}-1H-isoindole-1,3(2H)-dione

  • Molecular FormulaC23H23N3O5
  • Average mass421.446 Da
  • Monoisotopic mass421.163757 Da
  • ChemSpider ID2207010

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

1H-Isoindole-1,3(2H)-dione, 2-[2-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]-1-methyl-2-oxoethyl]- [ACD/Index Name]
2-{1-[4-(1,3-Benzodioxol-5-ylmethyl)-1-piperazinyl]-1-oxo-2-propanyl}-1H-isoindol-1,3(2H)-dion [German] [ACD/IUPAC Name]
2-{1-[4-(1,3-Benzodioxol-5-ylmethyl)-1-piperazinyl]-1-oxo-2-propanyl}-1H-isoindole-1,3(2H)-dione [ACD/IUPAC Name]
2-{1-[4-(1,3-Benzodioxol-5-ylméthyl)-1-pipérazinyl]-1-oxo-2-propanyl}-1H-isoindole-1,3(2H)-dione [French] [ACD/IUPAC Name]
2-(1-{4-[(2H-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl}-1-oxopropan-2-yl)-2,3-dihydro-1H-isoindole-1,3-dione
2-[1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-oxopropan-2-yl]isoindole-1,3-dione
2-[2-(4-Benzo[1,3]dioxol-5-ylmethyl-piperazin-1-yl)-1-methyl-2-oxo-ethyl]-isoindole-1,3-dione
2-{1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-oxopropan-2-yl}-1H-isoindole-1,3(2H)-dione
2-{1-[4-(2H-1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-oxopropan-2-yl}isoindole-1,3-dione
2-{2-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]-1-methyl-2-oxoethyl}-1H-isoindole-1,3(2H)-dione
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 05289094 [DBID]
EU-0083615 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 602.3±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 89.6±3.0 kJ/mol
    Flash Point: 318.0±31.5 °C
    Index of Refraction: 1.650
    Molar Refractivity: 110.3±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.84
    ACD/LogD (pH 5.5): 1.77
    ACD/BCF (pH 5.5): 10.77
    ACD/KOC (pH 5.5): 151.03
    ACD/LogD (pH 7.4): 2.12
    ACD/BCF (pH 7.4): 24.13
    ACD/KOC (pH 7.4): 338.32
    Polar Surface Area: 79 Å2
    Polarizability: 43.7±0.5 10-24cm3
    Surface Tension: 64.6±3.0 dyne/cm
    Molar Volume: 302.5±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) =  0.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  648.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  282.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.44E-015  (Modified Grain method)
    Subcooled liquid VP: 3.81E-012 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):  721.7
       log Kow used: 0.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12210 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.90E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.180E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.58  (KowWin est)
  Log Kaw used:  -16.110  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.690
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1429
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9415  (months      )
   Biowin4 (Primary Survey Model) :   3.1376  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3477
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.7429
 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):  5.08E-010 Pa (3.81E-012 mm Hg)
  Log Koa (Koawin est  ): 16.690
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.91E+003 
       Octanol/air (Koa) model:  1.2E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 416.4952 E-12 cm3/molecule-sec
      Half-Life =     0.026 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.490 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): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  81.33
      Log Koc:  1.910 

 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: 0.58 (estimated)

 Volatilization from Water:
    Henry LC:  1.9E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.326E+014  hours   (2.636E+013 days)
    Half-Life from Model Lake : 6.901E+015  hours   (2.876E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       1.01e-005       0.507        1000       
   Water     46.9            1.44e+003    1000       
   Soil      53              2.88e+003    1000       
   Sediment  0.0946          1.3e+004     0          
     Persistence Time: 1.22e+003 hr

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