ChemSpider 2D Image | 2-{2-[4-(9H-Fluoren-9-yl)-piperazin-1-yl]-2-oxo-ethyl}-isoindole-1,3-dione | C27H23N3O3

2-{2-[4-(9H-Fluoren-9-yl)-piperazin-1-yl]-2-oxo-ethyl}-isoindole-1,3-dione

  • Molecular FormulaC27H23N3O3
  • Average mass437.490 Da
  • Monoisotopic mass437.173950 Da
  • ChemSpider ID957118

More details:

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

1H-Isoindole-1,3(2H)-dione, 2-[2-[4-(9H-fluoren-9-yl)-1-piperazinyl]-2-oxoethyl]- [ACD/Index Name]
2-{2-[4-(9H-Fluoren-9-yl)-1-piperazinyl]-2-oxoethyl}-1H-isoindol-1,3(2H)-dion [German] [ACD/IUPAC Name]
2-{2-[4-(9H-Fluoren-9-yl)-1-piperazinyl]-2-oxoethyl}-1H-isoindole-1,3(2H)-dione [ACD/IUPAC Name]
2-{2-[4-(9H-Fluorén-9-yl)-1-pipérazinyl]-2-oxoéthyl}-1H-isoindole-1,3(2H)-dione [French] [ACD/IUPAC Name]
2-{2-[4-(9H-fluoren-9-yl)piperazin-1-yl]-2-oxoethyl}-1H-isoindole-1,3(2H)-dione
2-{2-[4-(9H-Fluoren-9-yl)-piperazin-1-yl]-2-oxo-ethyl}-isoindole-1,3-dione
2-[2-[4-(9H-fluoren-9-yl)piperazin-1-yl]-2-oxoethyl]isoindole-1,3-dione
300588-05-0 [RN]

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

BAS 01508282 [DBID]
MLS000569033 [DBID]
SMR000176951 [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: 645.4±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 95.2±3.0 kJ/mol
    Flash Point: 292.1±23.9 °C
    Index of Refraction: 1.689
    Molar Refractivity: 122.3±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.35
    ACD/LogD (pH 5.5): 3.88
    ACD/BCF (pH 5.5): 519.44
    ACD/KOC (pH 5.5): 3007.52
    ACD/LogD (pH 7.4): 3.91
    ACD/BCF (pH 7.4): 550.10
    ACD/KOC (pH 7.4): 3185.05
    Polar Surface Area: 61 Å2
    Polarizability: 48.5±0.5 10-24cm3
    Surface Tension: 65.2±3.0 dyne/cm
    Molar Volume: 320.4±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) =  3.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  700.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  306.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.15E-016  (Modified Grain method)
    Subcooled liquid VP: 1.62E-013 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):  0.3012
       log Kow used: 3.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.9603 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-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.198E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.12  (KowWin est)
  Log Kaw used:  -17.054  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.174
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5442
   Biowin2 (Non-Linear Model)     :   0.0609
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9233  (months      )
   Biowin4 (Primary Survey Model) :   3.1340  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3304
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3728
 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):  2.16E-011 Pa (1.62E-013 mm Hg)
  Log Koa (Koawin est  ): 20.174
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.39E+005 
       Octanol/air (Koa) model:  3.66E+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 = 150.1090 E-12 cm3/molecule-sec
      Half-Life =     0.071 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.855 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    :  1.754E+005
      Log Koc:  5.244 

 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 = 1.701 (BCF = 50.25)
       log Kow used: 3.12 (estimated)

 Volatilization from Water:
    Henry LC:  2.16E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  5.67E+015  hours   (2.362E+014 days)
    Half-Life from Model Lake : 6.185E+016  hours   (2.577E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               6.85  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.72  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       1.4e-005        1.71         1000       
   Water     10.2            1.44e+003    1000       
   Soil      89.5            2.88e+003    1000       
   Sediment  0.341           1.3e+004     0          
     Persistence Time: 2.73e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement