ChemSpider 2D Image | 3-(1,3-dioxoisoindolin-2-yl)-N-(2-(4-methylpiperazine-1-carbonyl)phenyl)propanamide | C23H24N4O4

3-(1,3-dioxoisoindolin-2-yl)-N-(2-(4-methylpiperazine-1-carbonyl)phenyl)propanamide

  • Molecular FormulaC23H24N4O4
  • Average mass420.461 Da
  • Monoisotopic mass420.179749 Da
  • ChemSpider ID2158266

More details:

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

2H-Isoindole-2-propanamide, 1,3-dihydro-N-[2-[(4-methyl-1-piperazinyl)carbonyl]phenyl]-1,3-dioxo- [ACD/Index Name]
3-(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)-N-{2-[(4-methyl-1-piperazinyl)carbonyl]phenyl}propanamid [German] [ACD/IUPAC Name]
3-(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)-N-{2-[(4-methyl-1-piperazinyl)carbonyl]phenyl}propanamide [ACD/IUPAC Name]
3-(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)-N-{2-[(4-méthyl-1-pipérazinyl)carbonyl]phényl}propanamide [French] [ACD/IUPAC Name]
3-(1,3-dioxoisoindolin-2-yl)-N-(2-(4-methylpiperazine-1-carbonyl)phenyl)propanamide
3-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-N-{2-[(4-methylpiperazin-1-yl)carbonyl]phenyl}propanamide
3-(1,3-Dioxo-1,3-dihydro-isoindol-2-yl)-N-[2-(4-methyl-piperazine-1-carbonyl)-phenyl]-propionamide
3-(1,3-dioxobenzo[c]azolin-2-yl)-N-{2-[(4-methylpiperazinyl)carbonyl]phenyl}propanamide
3-(1,3-dioxoisoindol-2-yl)-N-[2-(4-methylpiperazine-1-carbonyl)phenyl]propanamide
342384-41-2 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AE-848/14760072 [DBID]
BAS 01817147 [DBID]
BIM-0043574.P001 [DBID]
CBMicro_043811 [DBID]
MLS000066808 [DBID]
SMR000070606 [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: 671.0±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.1 mmHg at 25°C
    Enthalpy of Vaporization: 98.6±3.0 kJ/mol
    Flash Point: 359.6±31.5 °C
    Index of Refraction: 1.650
    Molar Refractivity: 114.5±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 1.98
    ACD/LogD (pH 5.5): 0.44
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 11.26
    ACD/LogD (pH 7.4): 1.59
    ACD/BCF (pH 7.4): 9.04
    ACD/KOC (pH 7.4): 159.63
    Polar Surface Area: 90 Å2
    Polarizability: 45.4±0.5 10-24cm3
    Surface Tension: 62.9±3.0 dyne/cm
    Molar Volume: 313.8±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) =  1.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  721.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  316.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.3E-017  (Modified Grain method)
    Subcooled liquid VP: 4.33E-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):  212.8
       log Kow used: 1.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  706.2 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 :   1.44E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.980E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.21  (KowWin est)
  Log Kaw used:  -22.230  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.440
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7624
   Biowin2 (Non-Linear Model)     :   0.5493
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9068  (months      )
   Biowin4 (Primary Survey Model) :   3.3640  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1264
   Biowin6 (MITI Non-Linear Model):   0.0027
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.6456
 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):  5.77E-012 Pa (4.33E-014 mm Hg)
  Log Koa (Koawin est  ): 23.440
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.2E+005 
       Octanol/air (Koa) model:  6.76E+010 
   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 = 155.9174 E-12 cm3/molecule-sec
      Half-Life =     0.069 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.823 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    :  6925
      Log Koc:  3.840 

 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 = 0.229 (BCF = 1.696)
       log Kow used: 1.21 (estimated)

 Volatilization from Water:
    Henry LC:  1.44E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.337E+020  hours   (3.474E+019 days)
    Half-Life from Model Lake : 9.095E+021  hours   (3.79E+020 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  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       7.49e-010       1.65         1000       
   Water     40.2            1.44e+003    1000       
   Soil      59.7            2.88e+003    1000       
   Sediment  0.091           1.3e+004     0          
     Persistence Time: 1.35e+003 hr

    Click to predict properties on the Chemicalize site


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