ChemSpider 2D Image | Methyl 1-[(benzyloxy)carbonyl]-L-prolylleucinate | C20H28N2O5

Methyl 1-[(benzyloxy)carbonyl]-L-prolylleucinate

  • Molecular FormulaC20H28N2O5
  • Average mass376.447 Da
  • Monoisotopic mass376.199829 Da
  • ChemSpider ID8152414
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

1-[(Benzyloxy)carbonyl]-L-prolylleucinate de méthyle [French] [ACD/IUPAC Name]
1-[(Phenylmethoxy)carbonyl]-L-prolyl-L-leucine methyl ester
2873-37-2 [RN]
Leucine, 1-[(phenylmethoxy)carbonyl]-L-prolyl-, methyl ester [ACD/Index Name]
Methyl 1-[(benzyloxy)carbonyl]-L-prolylleucinate [ACD/IUPAC Name]
Methyl1-[(benzyloxy)carbonyl]-L-prolylleucinat [German] [ACD/IUPAC Name]
(S)-Benzyl 2-(((S)-1-methoxy-4-methyl-1-oxopentan-2-yl)carbamoyl)pyrrolidine-1-carboxylate
(S)-Benzyl2-(((S)-1-methoxy-4-methyl-1-oxopentan-2-yl)carbamoyl)pyrrolidine-1-carboxylate
[2873-37-2] [RN]
-L-leucine methyl ester
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 536.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.3±3.0 kJ/mol
Flash Point: 278.2±30.1 °C
Index of Refraction: 1.533
Molar Refractivity: 99.7±0.3 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 2.32
ACD/LogD (pH 5.5): 2.93
ACD/BCF (pH 5.5): 98.62
ACD/KOC (pH 5.5): 930.87
ACD/LogD (pH 7.4): 2.93
ACD/BCF (pH 7.4): 98.62
ACD/KOC (pH 7.4): 930.87
Polar Surface Area: 85 Å2
Polarizability: 39.5±0.5 10-24cm3
Surface Tension: 46.6±3.0 dyne/cm
Molar Volume: 321.4±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) =  3.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  484.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  193.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.16E-009  (Modified Grain method)
    Subcooled liquid VP: 6.78E-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):  7.933
       log Kow used: 3.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  219.79 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.86E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.243E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.20  (KowWin est)
  Log Kaw used:  -9.119  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.319
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1603
   Biowin2 (Non-Linear Model)     :   0.9993
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4286  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9375  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0254
   Biowin6 (MITI Non-Linear Model):   0.0374
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6913
 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):  9.04E-006 Pa (6.78E-008 mm Hg)
  Log Koa (Koawin est  ): 12.319
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.332 
       Octanol/air (Koa) model:  0.512 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.923 
       Mackay model           :  0.964 
       Octanol/air (Koa) model:  0.976 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  42.7890 E-12 cm3/molecule-sec
      Half-Life =     0.250 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.000 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.943 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9429
      Log Koc:  3.974 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.440E-005  L/mol-sec
  Kb Half-Life at pH 8:     638.399  years  
  Kb Half-Life at pH 7:    6383.988  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.763 (BCF = 57.94)
       log Kow used: 3.20 (estimated)

 Volatilization from Water:
    Henry LC:  1.86E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.107E+007  hours   (2.545E+006 days)
    Half-Life from Model Lake : 6.663E+008  hours   (2.776E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               7.80  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.66  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       0.00246         6            1000       
   Water     12.3            900          1000       
   Soil      87.3            1.8e+003     1000       
   Sediment  0.44            8.1e+003     0          
     Persistence Time: 1.8e+003 hr




                    

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