ChemSpider 2D Image | 2-(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)-N-{2-[(4-methyl-1-piperazinyl)carbonyl]phenyl}acetamide | C22H22N4O4

2-(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)-N-{2-[(4-methyl-1-piperazinyl)carbonyl]phenyl}acetamide

  • Molecular FormulaC22H22N4O4
  • Average mass406.435 Da
  • Monoisotopic mass406.164093 Da
  • ChemSpider ID1143268

More details:

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

2-(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)-N-{2-[(4-methyl-1-piperazinyl)carbonyl]phenyl}acetamid [German] [ACD/IUPAC Name]
2-(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)-N-{2-[(4-methyl-1-piperazinyl)carbonyl]phenyl}acetamide [ACD/IUPAC Name]
2-(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)-N-{2-[(4-méthyl-1-pipérazinyl)carbonyl]phényl}acétamide [French] [ACD/IUPAC Name]
2H-Isoindole-2-acetamide, 1,3-dihydro-N-[2-[(4-methyl-1-piperazinyl)carbonyl]phenyl]-1,3-dioxo- [ACD/Index Name]
2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-N-{2-[(4-methylpiperazin-1-yl)carbonyl]phenyl}acetamide
2-(1,3-Dioxo-1,3-dihydro-isoindol-2-yl)-N-[2-(4-methyl-piperazine-1-carbonyl)-phenyl]-acetamide
2-(1,3-dioxoisoindol-2-yl)-N-[2-(4-methylpiperazine-1-carbonyl)phenyl]acetamide
389066-52-8 [RN]

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

BAS 01817105 [DBID]
BIM-0009496.P001 [DBID]
CBMicro_009583 [DBID]
EU-0038422 [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: 658.0±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 96.9±3.0 kJ/mol
    Flash Point: 351.7±31.5 °C
    Index of Refraction: 1.661
    Molar Refractivity: 109.9±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.81
    ACD/LogD (pH 5.5): 0.08
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 7.22
    ACD/LogD (pH 7.4): 1.23
    ACD/BCF (pH 7.4): 4.86
    ACD/KOC (pH 7.4): 102.29
    Polar Surface Area: 90 Å2
    Polarizability: 43.6±0.5 10-24cm3
    Surface Tension: 64.8±3.0 dyne/cm
    Molar Volume: 297.3±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) =  0.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  710.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  310.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.52E-017  (Modified Grain method)
    Subcooled liquid VP: 8.88E-014 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):  683.6
       log Kow used: 0.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2350.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.16E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.318E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.72  (KowWin est)
  Log Kaw used:  -21.054  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.774
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7691
   Biowin2 (Non-Linear Model)     :   0.5979
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9378  (months      )
   Biowin4 (Primary Survey Model) :   3.3842  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1341
   Biowin6 (MITI Non-Linear Model):   0.0027
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.6716
 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):  1.18E-011 Pa (8.88E-014 mm Hg)
  Log Koa (Koawin est  ): 21.774
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.53E+005 
       Octanol/air (Koa) model:  1.46E+009 
   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 = 142.9932 E-12 cm3/molecule-sec
      Half-Life =     0.075 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.898 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    :  3754
      Log Koc:  3.575 

 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: 0.72 (estimated)

 Volatilization from Water:
    Henry LC:  2.16E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.465E+019  hours   (2.277E+018 days)
    Half-Life from Model Lake : 5.961E+020  hours   (2.484E+019 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       5.81e-009       1.8          1000       
   Water     46              1.44e+003    1000       
   Soil      54              2.88e+003    1000       
   Sediment  0.094           1.3e+004     0          
     Persistence Time: 1.23e+003 hr

    Click to predict properties on the Chemicalize site


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