ChemSpider 2D Image | 1-(2,3-Dihydro-1,4-benzodioxin-6-yl)-N-[4-methyl-1-oxo-1-(1-piperidinyl)-2-pentanyl]-5-oxo-3-pyrrolidinecarboxamide | C24H33N3O5

1-(2,3-Dihydro-1,4-benzodioxin-6-yl)-N-[4-methyl-1-oxo-1-(1-piperidinyl)-2-pentanyl]-5-oxo-3-pyrrolidinecarboxamide

  • Molecular FormulaC24H33N3O5
  • Average mass443.536 Da
  • Monoisotopic mass443.242035 Da
  • ChemSpider ID4085579

More details:

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

1-(2,3-Dihydro-1,4-benzodioxin-6-yl)-N-[4-methyl-1-oxo-1-(1-piperidinyl)-2-pentanyl]-5-oxo-3-pyrrolidincarboxamid [German] [ACD/IUPAC Name]
1-(2,3-Dihydro-1,4-benzodioxin-6-yl)-N-[4-methyl-1-oxo-1-(1-piperidinyl)-2-pentanyl]-5-oxo-3-pyrrolidinecarboxamide [ACD/IUPAC Name]
1-(2,3-Dihydro-1,4-benzodioxin-6-yl)-N-[4-méthyl-1-oxo-1-(1-pipéridinyl)-2-pentanyl]-5-oxo-3-pyrrolidinecarboxamide [French] [ACD/IUPAC Name]
3-Pyrrolidinecarboxamide, 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-methyl-1-(1-piperidinylcarbonyl)butyl]-5-oxo- [ACD/Index Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 753.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 109.8±3.0 kJ/mol
Flash Point: 409.3±32.9 °C
Index of Refraction: 1.568
Molar Refractivity: 117.8±0.3 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.33
ACD/LogD (pH 5.5): 2.32
ACD/BCF (pH 5.5): 34.35
ACD/KOC (pH 5.5): 437.56
ACD/LogD (pH 7.4): 2.32
ACD/BCF (pH 7.4): 34.35
ACD/KOC (pH 7.4): 437.56
Polar Surface Area: 88 Å2
Polarizability: 46.7±0.5 10-24cm3
Surface Tension: 51.4±3.0 dyne/cm
Molar Volume: 359.9±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) =  0.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  647.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  281.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.9E-015  (Modified Grain method)
    Subcooled liquid VP: 4.07E-012 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):  386.8
       log Kow used: 0.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.1053e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.15E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.902E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.73  (KowWin est)
  Log Kaw used:  -15.770  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.500
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4721
   Biowin2 (Non-Linear Model)     :   0.1116
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0390  (months      )
   Biowin4 (Primary Survey Model) :   3.8046  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0671
   Biowin6 (MITI Non-Linear Model):   0.0041
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.1081
 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):  5.43E-010 Pa (4.07E-012 mm Hg)
  Log Koa (Koawin est  ): 16.500
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.53E+003 
       Octanol/air (Koa) model:  7.76E+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 = 310.1651 E-12 cm3/molecule-sec
      Half-Life =     0.034 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.829 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    :  6803
      Log Koc:  3.833 

 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: 0.73 (estimated)

 Volatilization from Water:
    Henry LC:  4.15E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.971E+014  hours   (1.238E+013 days)
    Half-Life from Model Lake : 3.241E+015  hours   (1.351E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       0.716        1000       
   Water     45.9            1.44e+003    1000       
   Soil      54              2.88e+003    1000       
   Sediment  0.094           1.3e+004     0          
     Persistence Time: 1.23e+003 hr

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