ChemSpider 2D Image | 2-[2-(4-Phenyl-1-piperazinyl)ethyl]-1H-isoindole-1,3(2H)-dione | C20H21N3O2

2-[2-(4-Phenyl-1-piperazinyl)ethyl]-1H-isoindole-1,3(2H)-dione

  • Molecular FormulaC20H21N3O2
  • Average mass335.400 Da
  • Monoisotopic mass335.163391 Da
  • ChemSpider ID6894037

More details:

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

1H-Isoindole-1,3(2H)-dione, 2-[2-(4-phenyl-1-piperazinyl)ethyl]- [ACD/Index Name]
2-[2-(4-Phenyl-1-piperazinyl)ethyl]-1H-isoindol-1,3(2H)-dion [German] [ACD/IUPAC Name]
2-[2-(4-Phenyl-1-piperazinyl)ethyl]-1H-isoindole-1,3(2H)-dione [ACD/IUPAC Name]
2-[2-(4-Phényl-1-pipérazinyl)éthyl]-1H-isoindole-1,3(2H)-dione [French] [ACD/IUPAC Name]
2-[2-(4-Phenylpiperazin-1-yl)ethyl]-1H-isoindole-1,3(2H)-dione
2-(2-(4-phenylpiperazin-1-yl)ethyl)isoindoline-1,3-dione
2-[2-(4-Phenyl-piperazin-1-yl)-ethyl]-isoindole-1,3-dione
2-[2-(4-phenylpiperazinyl)ethyl]benzo[c]azolidine-1,3-dione
2-[4-(8-Methoxy-1,2,3,4-tetrahydro-naphthalen-2-ylamino)-butyl]-isoindole-1,3-dione
75000-24-7 [RN]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 508.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.9±3.0 kJ/mol
Flash Point: 226.0±21.1 °C
Index of Refraction: 1.624
Molar Refractivity: 95.0±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.45
ACD/LogD (pH 5.5): 1.70
ACD/BCF (pH 5.5): 5.81
ACD/KOC (pH 5.5): 54.00
ACD/LogD (pH 7.4): 2.87
ACD/BCF (pH 7.4): 85.54
ACD/KOC (pH 7.4): 794.89
Polar Surface Area: 44 Å2
Polarizability: 37.7±0.5 10-24cm3
Surface Tension: 53.3±3.0 dyne/cm
Molar Volume: 268.9±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) =  2.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  549.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  235.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.9E-012  (Modified Grain method)
    Subcooled liquid VP: 1.48E-009 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):  24.19
       log Kow used: 2.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  223.38 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 :   1.01E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.441E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.92  (KowWin est)
  Log Kaw used:  -12.384  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.304
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3054
   Biowin2 (Non-Linear Model)     :   0.0121
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9704  (months      )
   Biowin4 (Primary Survey Model) :   2.7927  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2037
   Biowin6 (MITI Non-Linear Model):   0.0026
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3824
 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):  1.97E-007 Pa (1.48E-009 mm Hg)
  Log Koa (Koawin est  ): 15.304
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  15.2 
       Octanol/air (Koa) model:  494 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 286.4343 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.886 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1614
      Log Koc:  3.208 

 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 = 1.551 (BCF = 35.54)
       log Kow used: 2.92 (estimated)

 Volatilization from Water:
    Henry LC:  1.01E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.062E+011  hours   (4.424E+009 days)
    Half-Life from Model Lake : 1.158E+012  hours   (4.826E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               5.06  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.95  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       4.88e-005       0.896        1000       
   Water     11.1            1.44e+003    1000       
   Soil      88.6            2.88e+003    1000       
   Sediment  0.231           1.3e+004     0          
     Persistence Time: 2.64e+003 hr

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