ChemSpider 2D Image | N-Cyclopentyl-N~2~-{[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-3-pyrrolidinyl]carbonyl}-L-valinamide | C23H31N3O5

N-Cyclopentyl-N2-{[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-3-pyrrolidinyl]carbonyl}-L-valinamide

  • Molecular FormulaC23H31N3O5
  • Average mass429.509 Da
  • Monoisotopic mass429.226379 Da
  • ChemSpider ID21372041

  • defined stereocentres - 1 of 2 defined stereocentres

More details:

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

3-Pyrrolidinecarboxamide, N-[(1S)-1-[(cyclopentylamino)carbonyl]-2-methylpropyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo- [ACD/Index Name]
N-Cyclopentyl-N2-{[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-3-pyrrolidinyl]carbonyl}-L-valinamid [German] [ACD/IUPAC Name]
N-Cyclopentyl-N2-{[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-3-pyrrolidinyl]carbonyl}-L-valinamide [ACD/IUPAC Name]
N-Cyclopentyl-N2-{[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-3-pyrrolidinyl]carbonyl}-L-valinamide [French] [ACD/IUPAC Name]
1013982-47-2 [RN]
N-[(2S)-1-(cyclopentylamino)-3-methyl-1-oxobutan-2-yl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide
N-cyclopentyl-N2-{[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]carbonyl}-L-valinamide

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 780.9±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.7 mmHg at 25°C
    Enthalpy of Vaporization: 113.6±3.0 kJ/mol
    Flash Point: 426.1±32.9 °C
    Index of Refraction: 1.593
    Molar Refractivity: 114.3±0.4 cm3
    #H bond acceptors: 8
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 1.76
    ACD/LogD (pH 5.5): 1.93
    ACD/BCF (pH 5.5): 17.20
    ACD/KOC (pH 5.5): 266.72
    ACD/LogD (pH 7.4): 1.93
    ACD/BCF (pH 7.4): 17.20
    ACD/KOC (pH 7.4): 266.72
    Polar Surface Area: 97 Å2
    Polarizability: 45.3±0.5 10-24cm3
    Surface Tension: 56.3±5.0 dyne/cm
    Molar Volume: 337.2±5.0 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) =  2.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  677.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  295.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.3E-016  (Modified Grain method)
    Subcooled liquid VP: 6.52E-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):  37.12
       log Kow used: 2.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5665.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.29E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.592E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.03  (KowWin est)
  Log Kaw used:  -16.278  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.308
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4373
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9711  (months      )
   Biowin4 (Primary Survey Model) :   3.9986  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3115
   Biowin6 (MITI Non-Linear Model):   0.0608
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1699
 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):  8.69E-011 Pa (6.52E-013 mm Hg)
  Log Koa (Koawin est  ): 18.308
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.45E+004 
       Octanol/air (Koa) model:  4.99E+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 = 185.7976 E-12 cm3/molecule-sec
      Half-Life =     0.058 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.691 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    :  6308
      Log Koc:  3.800 

 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 = 0.862 (BCF = 7.279)
       log Kow used: 2.03 (estimated)

 Volatilization from Water:
    Henry LC:  1.29E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.406E+014  hours   (3.919E+013 days)
    Half-Life from Model Lake : 1.026E+016  hours   (4.276E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               2.27  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.18  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       2.75e-005       1.38         1000       
   Water     22.5            1.44e+003    1000       
   Soil      77.4            2.88e+003    1000       
   Sediment  0.0922          1.3e+004     0          
     Persistence Time: 1.92e+003 hr

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