ChemSpider 2D Image | 1-(1,3-Benzodioxol-5-yl)-3-[4-(1-pyrrolidinylcarbonyl)-1-piperidinyl]-2,5-pyrrolidinedione | C21H25N3O5

1-(1,3-Benzodioxol-5-yl)-3-[4-(1-pyrrolidinylcarbonyl)-1-piperidinyl]-2,5-pyrrolidinedione

  • Molecular FormulaC21H25N3O5
  • Average mass399.440 Da
  • Monoisotopic mass399.179413 Da
  • ChemSpider ID2269116

More details:

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

1-(1,3-Benzodioxol-5-yl)-3-[4-(1-pyrrolidinylcarbonyl)-1-piperidinyl]-2,5-pyrrolidindion [German] [ACD/IUPAC Name]
1-(1,3-Benzodioxol-5-yl)-3-[4-(1-pyrrolidinylcarbonyl)-1-piperidinyl]-2,5-pyrrolidinedione [ACD/IUPAC Name]
1-(1,3-Benzodioxol-5-yl)-3-[4-(1-pyrrolidinylcarbonyl)-1-pipéridinyl]-2,5-pyrrolidinedione [French] [ACD/IUPAC Name]
2,5-Pyrrolidinedione, 1-(1,3-benzodioxol-5-yl)-3-[4-(1-pyrrolidinylcarbonyl)-1-piperidinyl]- [ACD/Index Name]
1-(1,3-benzodioxol-5-yl)-3-[4-(pyrrolidin-1-ylcarbonyl)piperidin-1-yl]pyrrolidine-2,5-dione
1-(1,3-benzodioxol-5-yl)-3-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]pyrrolidine-2,5-dione
1-(2H-benzo[d]1,3-dioxolan-5-yl)-3-[4-(pyrrolidinylcarbonyl)piperidyl]azolidine-2,5-dione
1-Benzo[1,3]dioxol-5-yl-3-[4-(pyrrolidine-1-carbonyl)-piperidin-1-yl]-pyrrolidine-2,5-dione
727995-98-4 [RN]
pyrrolidine, 1-[[1-[1-(1,3-benzodioxol-5-yl)-2,5-dioxo-3-pyrrolidinyl]-4-piperidinyl]carbonyl]-

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

A3812/0161812 [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: 679.5±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.1 mmHg at 25°C
    Enthalpy of Vaporization: 99.7±3.0 kJ/mol
    Flash Point: 364.7±31.5 °C
    Index of Refraction: 1.632
    Molar Refractivity: 102.1±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 0.44
    ACD/LogD (pH 5.5): 0.56
    ACD/BCF (pH 5.5): 1.45
    ACD/KOC (pH 5.5): 41.01
    ACD/LogD (pH 7.4): 0.72
    ACD/BCF (pH 7.4): 2.06
    ACD/KOC (pH 7.4): 58.24
    Polar Surface Area: 79 Å2
    Polarizability: 40.5±0.5 10-24cm3
    Surface Tension: 65.4±3.0 dyne/cm
    Molar Volume: 286.4±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) =  -0.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  621.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  269.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.29E-014  (Modified Grain method)
    Subcooled liquid VP: 2.07E-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):  315.3
       log Kow used: -0.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Imides
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.48E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.151E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.37  (KowWin est)
  Log Kaw used:  -15.577  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.207
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1325
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9901  (months      )
   Biowin4 (Primary Survey Model) :   3.1694  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1908
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.6630
 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):  2.76E-009 Pa (2.07E-011 mm Hg)
  Log Koa (Koawin est  ): 15.207
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.09E+003 
       Octanol/air (Koa) model:  395 
   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 = 390.7565 E-12 cm3/molecule-sec
      Half-Life =     0.027 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.708 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.185000 E-17 cm3/molecule-sec
      Half-Life =     0.221 Days (at 7E11 mol/cm3)
      Half-Life =      5.305 Hrs
   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    :  1035
      Log Koc:  3.015 

 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: -0.37 (estimated)

 Volatilization from Water:
    Henry LC:  6.48E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.806E+014  hours   (7.524E+012 days)
    Half-Life from Model Lake :  1.97E+015  hours   (8.208E+013 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       6.07e-006       0.584        1000       
   Water     49.2            1.44e+003    1000       
   Soil      50.7            2.88e+003    1000       
   Sediment  0.096           1.3e+004     0          
     Persistence Time: 1.18e+003 hr

    Click to predict properties on the Chemicalize site


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