ChemSpider 2D Image | N-Cyclohexyl-N~2~-{[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-3-pyrrolidinyl]carbonyl}-L-valinamide | C24H33N3O5

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

  • Molecular FormulaC24H33N3O5
  • Average mass443.536 Da
  • Monoisotopic mass443.242035 Da
  • ChemSpider ID21349731
  • 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-[(cyclohexylamino)carbonyl]-2-methylpropyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo- [ACD/Index Name]
N-Cyclohexyl-N2-{[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-3-pyrrolidinyl]carbonyl}-L-valinamid [German] [ACD/IUPAC Name]
N-Cyclohexyl-N2-{[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-3-pyrrolidinyl]carbonyl}-L-valinamide [ACD/IUPAC Name]
N-Cyclohexyl-N2-{[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-3-pyrrolidinyl]carbonyl}-L-valinamide [French] [ACD/IUPAC Name]
1013982-25-6 [RN]
AKOS005542059
MCULE-1737263647
MolPort-000-816-881
N-[(2S)-1-(cyclohexylamino)-3-methyl-1-oxobutan-2-yl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide
N-cyclohexyl-N2-{[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]carbonyl}-L-valinamide
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 784.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 114.1±3.0 kJ/mol
Flash Point: 428.3±32.9 °C
Index of Refraction: 1.588
Molar Refractivity: 118.9±0.4 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.32
ACD/LogD (pH 5.5): 2.49
ACD/BCF (pH 5.5): 45.70
ACD/KOC (pH 5.5): 536.79
ACD/LogD (pH 7.4): 2.49
ACD/BCF (pH 7.4): 45.70
ACD/KOC (pH 7.4): 536.79
Polar Surface Area: 97 Å2
Polarizability: 47.1±0.5 10-24cm3
Surface Tension: 55.3±5.0 dyne/cm
Molar Volume: 353.4±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) =  2.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  690.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  301.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.44E-016  (Modified Grain method)
    Subcooled liquid VP: 2.99E-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):  11.53
       log Kow used: 2.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2731.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.71E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.235E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.52  (KowWin est)
  Log Kaw used:  -16.155  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.675
      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)    :   0.2895
   Biowin6 (MITI Non-Linear Model):   0.0518
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2899
 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):  3.99E-011 Pa (2.99E-013 mm Hg)
  Log Koa (Koawin est  ): 18.675
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.53E+004 
       Octanol/air (Koa) model:  1.16E+006 
   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 = 193.5775 E-12 cm3/molecule-sec
      Half-Life =     0.055 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.663 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    :  1.163E+004
      Log Koc:  4.066 

 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 = 1.240 (BCF = 17.39)
       log Kow used: 2.52 (estimated)

 Volatilization from Water:
    Henry LC:  1.71E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.211E+014  hours   (3.005E+013 days)
    Half-Life from Model Lake : 7.866E+015  hours   (3.278E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               3.15  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.05  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       6.63e-005       1.33         1000       
   Water     14.4            1.44e+003    1000       
   Soil      85.4            2.88e+003    1000       
   Sediment  0.129           1.3e+004     0          
     Persistence Time: 2.38e+003 hr




                    

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