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

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

  • Molecular FormulaC24H33N3O5
  • Average mass443.536 Da
  • Monoisotopic mass443.242035 Da
  • ChemSpider ID21349402
  • defined stereocentres - 1 of 3 defined stereocentres


More details:






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

1-(2,3-Dihydro-1,4-benzodioxin-6-yl)-N-[(2S,3R)-3-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-[(2S,3R)-3-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-[(2S,3R)-3-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-[(1S,2R)-2-methyl-1-(1-piperidinylcarbonyl)butyl]-5-oxo- [ACD/Index Name]
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2S)-3-methyl-1-oxo-1-piperidin-1-ylpentan-2-yl]-5-oxopyrrolidine-3-carboxamide
1014086-13-5 [RN]
CHEMBL1890742
HMS2930F11
MLS001158629
MolPort-000-815-331
More...

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

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) =  2.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  652.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  283.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.25E-015  (Modified Grain method)
    Subcooled liquid VP: 3.11E-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):  17.31
       log Kow used: 2.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1805.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.82E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.433E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.31  (KowWin est)
  Log Kaw used:  -15.938  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.248
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4307
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9401  (months      )
   Biowin4 (Primary Survey Model) :   3.9783  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3265
   Biowin6 (MITI Non-Linear Model):   0.0873
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3033
 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):  4.15E-010 Pa (3.11E-012 mm Hg)
  Log Koa (Koawin est  ): 18.248
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.23E+003 
       Octanol/air (Koa) model:  4.35E+005 
   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 = 200.5271 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.640 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    :  4.661E+004
      Log Koc:  4.668 

 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 = 1.081 (BCF = 12.06)
       log Kow used: 2.31 (estimated)

 Volatilization from Water:
    Henry LC:  2.82E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.373E+014  hours   (1.822E+013 days)
    Half-Life from Model Lake :  4.77E+015  hours   (1.988E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               2.66  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.56  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       1.02e-005       1.28         1000       
   Water     17.3            1.44e+003    1000       
   Soil      82.6            2.88e+003    1000       
   Sediment  0.106           1.3e+004     0          
     Persistence Time: 2.2e+003 hr




                    

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