ChemSpider 2D Image | 2-[3-Oxo-3-(4-pyridin-2-yl-piperazin-1-yl)-propyl]-isoindole-1,3-dione | C20H20N4O3

2-[3-Oxo-3-(4-pyridin-2-yl-piperazin-1-yl)-propyl]-isoindole-1,3-dione

  • Molecular FormulaC20H20N4O3
  • Average mass364.398 Da
  • Monoisotopic mass364.153534 Da
  • ChemSpider ID1036172

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

1H-Isoindole-1,3(2H)-dione, 2-[3-oxo-3-[4-(2-pyridinyl)-1-piperazinyl]propyl]- [ACD/Index Name]
2-[3-Oxo-3-(4-pyridin-2-yl-piperazin-1-yl)-propyl]-isoindole-1,3-dione
2-{3-Oxo-3-[4-(2-pyridinyl)-1-piperazinyl]propyl}-1H-isoindol-1,3(2H)-dion [German] [ACD/IUPAC Name]
2-{3-Oxo-3-[4-(2-pyridinyl)-1-piperazinyl]propyl}-1H-isoindole-1,3(2H)-dione [ACD/IUPAC Name]
2-{3-Oxo-3-[4-(2-pyridinyl)-1-pipérazinyl]propyl}-1H-isoindole-1,3(2H)-dione [French] [ACD/IUPAC Name]
2-{3-Oxo-3-[4-(pyridin-2-yl)piperazin-1-yl]propyl}-1H-isoindole-1,3(2H)-dione
2-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-1H-isoindole-1,3(2H)-dione
2-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]isoindole-1,3-dione
304868-37-9 [RN]
AC1LO3HT
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/11172051 [DBID]
BAS 00486052 [DBID]
ChemDiv1_015713 [DBID]
MLS000061585 [DBID]
SMR000069915 [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: 608.4±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 90.4±3.0 kJ/mol
    Flash Point: 321.7±31.5 °C
    Index of Refraction: 1.636
    Molar Refractivity: 97.6±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.66
    ACD/LogD (pH 5.5): -0.66
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): 0.63
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 16.87
    Polar Surface Area: 74 Å2
    Polarizability: 38.7±0.5 10-24cm3
    Surface Tension: 63.0±3.0 dyne/cm
    Molar Volume: 272.3±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) =  1.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  607.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  262.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.14E-013  (Modified Grain method)
    Subcooled liquid VP: 4.61E-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):  132.5
       log Kow used: 1.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  25342 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.94E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.125E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.85  (KowWin est)
  Log Kaw used:  -18.101  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.951
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4244
   Biowin2 (Non-Linear Model)     :   0.0344
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8707  (months      )
   Biowin4 (Primary Survey Model) :   3.2207  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1202
   Biowin6 (MITI Non-Linear Model):   0.0035
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3571
 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):  6.15E-009 Pa (4.61E-011 mm Hg)
  Log Koa (Koawin est  ): 19.951
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  488 
       Octanol/air (Koa) model:  2.19E+007 
   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 = 105.1438 E-12 cm3/molecule-sec
      Half-Life =     0.102 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.221 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    :  1012
      Log Koc:  3.005 

 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 = 0.727 (BCF = 5.331)
       log Kow used: 1.85 (estimated)

 Volatilization from Water:
    Henry LC:  1.94E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.761E+016  hours   (2.4E+015 days)
    Half-Life from Model Lake : 6.285E+017  hours   (2.619E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               2.13  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.03  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       5.27e-009       2.44         1000       
   Water     26.5            1.44e+003    1000       
   Soil      73.4            2.88e+003    1000       
   Sediment  0.089           1.3e+004     0          
     Persistence Time: 1.76e+003 hr

    Click to predict properties on the Chemicalize site


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