ChemSpider 2D Image | 2-{2-[4-(2-Furoyl)-1-piperazinyl]-2-oxoethyl}-1H-isoindole-1,3(2H)-dione | C19H17N3O5

2-{2-[4-(2-Furoyl)-1-piperazinyl]-2-oxoethyl}-1H-isoindole-1,3(2H)-dione

  • Molecular FormulaC19H17N3O5
  • Average mass367.355 Da
  • Monoisotopic mass367.116821 Da
  • ChemSpider ID1042790

More details:

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

1H-Isoindole-1,3(2H)-dione, 2-[2-[4-(2-furanylcarbonyl)-1-piperazinyl]-2-oxoethyl]- [ACD/Index Name]
2-{2-[4-(2-Furoyl)-1-piperazinyl]-2-oxoethyl}-1H-isoindol-1,3(2H)-dion [German] [ACD/IUPAC Name]
2-{2-[4-(2-Furoyl)-1-piperazinyl]-2-oxoethyl}-1H-isoindole-1,3(2H)-dione [ACD/IUPAC Name]
2-{2-[4-(2-Furoyl)-1-pipérazinyl]-2-oxoéthyl}-1H-isoindole-1,3(2H)-dione [French] [ACD/IUPAC Name]
2-{2-[4-(2-Furoyl)piperazin-1-yl]-2-oxoethyl}-1H-isoindole-1,3(2H)-dione
2-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]isoindole-1,3-dione
2-{2-[4-(2-furylcarbonyl)piperazinyl]-2-oxoethyl}benzo[c]azolidine-1,3-dione
2-{2-[4-(Furan-2-carbonyl)-piperazin-1-yl]-2-oxo-ethyl}-isoindole-1,3-dione
2-{2-[4-(furan-2-ylcarbonyl)piperazin-1-yl]-2-oxoethyl}-1H-isoindole-1,3(2H)-dione
710979-59-2 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MLS000537958 [DBID]
SMR000144200 [DBID]
ZINC01049261 [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: 602.1±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 89.6±3.0 kJ/mol
    Flash Point: 317.9±31.5 °C
    Index of Refraction: 1.634
    Molar Refractivity: 92.4±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.18
    ACD/LogD (pH 5.5): 1.06
    ACD/BCF (pH 5.5): 3.79
    ACD/KOC (pH 5.5): 90.37
    ACD/LogD (pH 7.4): 1.06
    ACD/BCF (pH 7.4): 3.79
    ACD/KOC (pH 7.4): 90.37
    Polar Surface Area: 91 Å2
    Polarizability: 36.6±0.5 10-24cm3
    Surface Tension: 64.6±3.0 dyne/cm
    Molar Volume: 258.2±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) =  -0.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  623.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  270.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.64E-014  (Modified Grain method)
    Subcooled liquid VP: 1.81E-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):  535.1
       log Kow used: -0.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4133.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.78E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.288E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.41  (KowWin est)
  Log Kaw used:  -17.944  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.534
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9930
   Biowin2 (Non-Linear Model)     :   0.9599
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2789  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7286  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0583
   Biowin6 (MITI Non-Linear Model):   0.0164
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4217
 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):  2.41E-009 Pa (1.81E-011 mm Hg)
  Log Koa (Koawin est  ): 17.534
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.24E+003 
       Octanol/air (Koa) model:  8.39E+004 
   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 = 104.3813 E-12 cm3/molecule-sec
      Half-Life =     0.102 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.230 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  5428
      Log Koc:  3.735 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -0.41 (estimated)

 Volatilization from Water:
    Henry LC:  2.78E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.037E+016  hours   (1.682E+015 days)
    Half-Life from Model Lake : 4.404E+017  hours   (1.835E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       3.61e-008       2.46         1000       
   Water     46.2            900          1000       
   Soil      53.7            1.8e+003     1000       
   Sediment  0.089           8.1e+003     0          
     Persistence Time: 976 hr

    Click to predict properties on the Chemicalize site


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