ChemSpider 2D Image | 2-[2-Oxo-2-(4-phenyl-piperazin-1-yl)-ethyl]-isoindole-1,3-dione | C20H19N3O3

2-[2-Oxo-2-(4-phenyl-piperazin-1-yl)-ethyl]-isoindole-1,3-dione

  • Molecular FormulaC20H19N3O3
  • Average mass349.383 Da
  • Monoisotopic mass349.142639 Da
  • ChemSpider ID695274

More details:

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

1H-Isoindole-1,3(2H)-dione, 2-[2-oxo-2-(4-phenyl-1-piperazinyl)ethyl]- [ACD/Index Name]
2-[2-Oxo-2-(4-phenyl-1-piperazinyl)ethyl]-1H-isoindol-1,3(2H)-dion [German] [ACD/IUPAC Name]
2-[2-Oxo-2-(4-phenyl-1-piperazinyl)ethyl]-1H-isoindole-1,3(2H)-dione [ACD/IUPAC Name]
2-[2-Oxo-2-(4-phényl-1-pipérazinyl)éthyl]-1H-isoindole-1,3(2H)-dione [French] [ACD/IUPAC Name]
2-[2-Oxo-2-(4-phenyl-piperazin-1-yl)-ethyl]-isoindole-1,3-dione
2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1H-isoindole-1,3(2H)-dione
MFCD01067966
piperazine, 1-[(1,3-dihydro-1,3-dioxo-2H-isoindol-2-yl)acetyl]-4-phenyl-

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

AG-690/11667292 [DBID]
BAS 00655480 [DBID]
MLS000061699 [DBID]
SMR000070035 [DBID]
ZINC00298307 [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: 569.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 85.5±3.0 kJ/mol
Flash Point: 266.9±21.1 °C
Index of Refraction: 1.642
Molar Refractivity: 94.9±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.41
ACD/LogD (pH 5.5): 2.20
ACD/BCF (pH 5.5): 27.68
ACD/KOC (pH 5.5): 374.48
ACD/LogD (pH 7.4): 2.20
ACD/BCF (pH 7.4): 27.80
ACD/KOC (pH 7.4): 376.04
Polar Surface Area: 61 Å2
Polarizability: 37.6±0.5 10-24cm3
Surface Tension: 60.3±3.0 dyne/cm
Molar Volume: 262.6±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) =  1.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  590.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  255.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.98E-013  (Modified Grain method)
    Subcooled liquid VP: 1.28E-010 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):  146.6
       log Kow used: 1.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  458.34 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.23E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.248E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.91  (KowWin est)
  Log Kaw used:  -14.040  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.950
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7142
   Biowin2 (Non-Linear Model)     :   0.5781
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1401  (months      )
   Biowin4 (Primary Survey Model) :   3.2660  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0832
   Biowin6 (MITI Non-Linear Model):   0.0063
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9014
 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):  1.71E-008 Pa (1.28E-010 mm Hg)
  Log Koa (Koawin est  ): 15.950
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  176 
       Octanol/air (Koa) model:  2.19E+003 
   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 = 210.9644 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.608 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    :  548.6
      Log Koc:  2.739 

 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 = 0.769 (BCF = 5.88)
       log Kow used: 1.91 (estimated)

 Volatilization from Water:
    Henry LC:  2.23E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.908E+012  hours   (2.045E+011 days)
    Half-Life from Model Lake : 5.354E+013  hours   (2.231E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.17  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.08  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       2.02e-005       1.22         1000       
   Water     25.2            1.44e+003    1000       
   Soil      74.8            2.88e+003    1000       
   Sediment  0.0897          1.3e+004     0          
     Persistence Time: 1.81e+003 hr

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