ChemSpider 2D Image | 2-{1-[4-(2-Methoxyphenyl)-1-piperazinyl]-1-oxo-2-propanyl}-1H-isoindole-1,3(2H)-dione | C22H23N3O4

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

  • Molecular FormulaC22H23N3O4
  • Average mass393.436 Da
  • Monoisotopic mass393.168854 Da
  • ChemSpider ID2404078

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

1H-Isoindole-1,3(2H)-dione, 2-[2-[4-(2-methoxyphenyl)-1-piperazinyl]-1-methyl-2-oxoethyl]- [ACD/Index Name]
2-{1-[4-(2-Methoxyphenyl)-1-piperazinyl]-1-oxo-2-propanyl}-1H-isoindol-1,3(2H)-dion [German] [ACD/IUPAC Name]
2-{1-[4-(2-Methoxyphenyl)-1-piperazinyl]-1-oxo-2-propanyl}-1H-isoindole-1,3(2H)-dione [ACD/IUPAC Name]
2-{1-[4-(2-Méthoxyphényl)-1-pipérazinyl]-1-oxo-2-propanyl}-1H-isoindole-1,3(2H)-dione [French] [ACD/IUPAC Name]
2-[1-[4-(2-methoxyphenyl)piperazin-1-yl]-1-oxopropan-2-yl]isoindole-1,3-dione
2-{1-[4-(2-methoxyphenyl)piperazin-1-yl]-1-oxopropan-2-yl}-1H-isoindole-1,3(2H)-dione
2-{2-[4-(2-methoxyphenyl)piperazin-1-yl]-1-methyl-2-oxoethyl}-1H-isoindole-1,3(2H)-dione
2-{2-[4-(2-Methoxy-phenyl)-piperazin-1-yl]-1-methyl-2-oxo-ethyl}-isoindole-1,3-dione
2-{2-[4-(2-methoxyphenyl)piperazinyl]-1-methyl-2-oxoethyl}benzo[c]azoline-1,3-dione
510764-06-4 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 05289117 [DBID]
ChemDiv2_004894 [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: 599.9±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 89.3±3.0 kJ/mol
    Flash Point: 316.6±30.1 °C
    Index of Refraction: 1.622
    Molar Refractivity: 106.1±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.77
    ACD/LogD (pH 5.5): 2.72
    ACD/BCF (pH 5.5): 68.29
    ACD/KOC (pH 5.5): 715.22
    ACD/LogD (pH 7.4): 2.72
    ACD/BCF (pH 7.4): 68.39
    ACD/KOC (pH 7.4): 716.30
    Polar Surface Area: 70 Å2
    Polarizability: 42.1±0.5 10-24cm3
    Surface Tension: 57.2±3.0 dyne/cm
    Molar Volume: 301.2±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) =  2.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  619.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  268.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5E-014  (Modified Grain method)
    Subcooled liquid VP: 2.34E-011 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):  29.59
       log Kow used: 2.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  118.19 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.75E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.748E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.41  (KowWin est)
  Log Kaw used:  -15.145  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.555
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6970
   Biowin2 (Non-Linear Model)     :   0.5346
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9626  (months      )
   Biowin4 (Primary Survey Model) :   3.2746  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1265
   Biowin6 (MITI Non-Linear Model):   0.0036
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1971
 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):  3.12E-009 Pa (2.34E-011 mm Hg)
  Log Koa (Koawin est  ): 17.555
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  962 
       Octanol/air (Koa) model:  8.81E+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 = 195.6341 E-12 cm3/molecule-sec
      Half-Life =     0.055 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.656 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  672.8
      Log Koc:  2.828 

 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 = 1.153 (BCF = 14.23)
       log Kow used: 2.41 (estimated)

 Volatilization from Water:
    Henry LC:  1.75E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.636E+013  hours   (2.765E+012 days)
    Half-Life from Model Lake :  7.24E+014  hours   (3.016E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.86  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.76  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       7.38e-006       1.31         1000       
   Water     15.8            1.44e+003    1000       
   Soil      84.1            2.88e+003    1000       
   Sediment  0.115           1.3e+004     0          
     Persistence Time: 2.29e+003 hr

    Click to predict properties on the Chemicalize site


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