ChemSpider 2D Image | 5-Oxo-L-prolyl-L-leucine | C11H18N2O4

5-Oxo-L-prolyl-L-leucine

  • Molecular FormulaC11H18N2O4
  • Average mass242.272 Da
  • Monoisotopic mass242.126663 Da
  • ChemSpider ID134332

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

5-Oxo-L-prolyl-L-leucin [German] [ACD/IUPAC Name]
5-Oxo-L-prolyl-L-leucine [ACD/IUPAC Name]
5-Oxo-L-prolyl-L-leucine [French] [ACD/IUPAC Name]
L-Leucine, 5-oxo-L-prolyl- [ACD/Index Name]
(2S)-4-METHYL-2-{[(2S)-5-OXOPYRROLIDIN-2-YL]FORMAMIDO}PENTANOIC ACID
21281-94-7 [RN]
21282-11-1 [RN]
L-Leucine, N-(5-oxo-L-prolyl)-
MFCD25960965
Pglu-leu
More...

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

Density: 1.2±0.1 g/cm3
Boiling Point: 577.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.5 mmHg at 25°C
Enthalpy of Vaporization: 94.5±6.0 kJ/mol
Flash Point: 303.2±30.1 °C
Index of Refraction: 1.508
Molar Refractivity: 59.4±0.3 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: -0.66
ACD/LogD (pH 5.5): -2.18
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.61
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 96 Å2
Polarizability: 23.5±0.5 10-24cm3
Surface Tension: 47.8±3.0 dyne/cm
Molar Volume: 199.2±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) =  -0.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  491.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  208.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.13E-010  (Modified Grain method)
    Subcooled liquid VP: 4.54E-008 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):  2969
       log Kow used: -0.43 (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:
       Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.99E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.508E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.43  (KowWin est)
  Log Kaw used:  -11.544  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.114
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1252
   Biowin2 (Non-Linear Model)     :   0.9963
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9200  (weeks       )
   Biowin4 (Primary Survey Model) :   4.2946  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4266
   Biowin6 (MITI Non-Linear Model):   0.2789
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7783
 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):  6.05E-006 Pa (4.54E-008 mm Hg)
  Log Koa (Koawin est  ): 11.114
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.496 
       Octanol/air (Koa) model:  0.0319 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.947 
       Mackay model           :  0.975 
       Octanol/air (Koa) model:  0.719 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  37.3308 E-12 cm3/molecule-sec
      Half-Life =     0.287 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.438 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.961 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  15.86
      Log Koc:  1.200 

 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: -0.43 (estimated)

 Volatilization from Water:
    Henry LC:  6.99E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.304E+010  hours   (5.432E+008 days)
    Half-Life from Model Lake : 1.422E+011  hours   (5.926E+009 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       4.57e-005       6.88         1000       
   Water     38.8            360          1000       
   Soil      61.1            720          1000       
   Sediment  0.0712          3.24e+003    0          
     Persistence Time: 580 hr

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