ChemSpider 2D Image | N-[(2r,4s)-4-Hydroxy-2-(2-Methylpropyl)-4-Oxido-7-Oxo-9-Phenyl-3,8-Dioxa-6-Aza-4-Phosphanonan-1-Oyl]-L-Leucine | C21H33N2O8P

N-[(2r,4s)-4-Hydroxy-2-(2-Methylpropyl)-4-Oxido-7-Oxo-9-Phenyl-3,8-Dioxa-6-Aza-4-Phosphanonan-1-Oyl]-L-Leucine

  • Molecular FormulaC21H33N2O8P
  • Average mass472.469 Da
  • Monoisotopic mass472.197449 Da
  • ChemSpider ID396068
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

L-Leucine, N-[(2S)-2-[[(R)-hydroxy[(1R)-[[(phenylmethoxy)carbonyl]amino]methyl]phosphinyl]oxy]-4-methyl-1-oxopentyl]- [ACD/Index Name]
N-[(2r,4s)-4-Hydroxy-2-(2-Methylpropyl)-4-Oxido-7-Oxo-9-Phenyl-3,8-Dioxa-6-Aza-4-Phosphanonan-1-Oyl]-L-Leucine
N-[(6R,8S)-6-Hydroxy-8-isobutyl-3,9-dioxo-6-oxydo-1-phényl-2,7-dioxa-4-aza-6λ5-phosphanonan-9-yl]-L-leucine [French] [ACD/IUPAC Name]
N-[(6R,8S)-6-Hydroxy-8-isobutyl-6-oxido-3,9-dioxo-1-phenyl-2,7-dioxa-4-aza-6λ5-phosphanonan-9-yl]-L-leucin [German] [ACD/IUPAC Name]
N-[(6R,8S)-6-Hydroxy-8-isobutyl-6-oxido-3,9-dioxo-1-phenyl-2,7-dioxa-4-aza-6λ5-phosphanonan-9-yl]-L-leucine [ACD/IUPAC Name]
0PI
CBZ-PGL-OLE-LEU

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

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.527
Molar Refractivity: 116.6±0.3 cm3
#H bond acceptors: 10
#H bond donors: 4
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 1
ACD/LogP: 2.85
ACD/LogD (pH 5.5): -3.35
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.39
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 161 Å2
Polarizability: 46.2±0.5 10-24cm3
Surface Tension: 49.6±3.0 dyne/cm
Molar Volume: 379.2±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) =  1.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  480.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  90.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.78E-010  (Modified Grain method)
    Subcooled liquid VP: 7.58E-010 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):  22.34
       log Kow used: 1.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  35029 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.99E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.953E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.97  (KowWin est)
  Log Kaw used:  -19.090  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.060
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0131
   Biowin2 (Non-Linear Model)     :   0.9200
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4407  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9556  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4966
   Biowin6 (MITI Non-Linear Model):   0.0007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7150
 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):  1.01E-007 Pa (7.58E-010 mm Hg)
  Log Koa (Koawin est  ): 21.060
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  29.7 
       Octanol/air (Koa) model:  2.82E+008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  80.5536 E-12 cm3/molecule-sec
      Half-Life =     0.133 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.593 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  67.24
      Log Koc:  1.828 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.992E-004  L/mol-sec
  Kb Half-Life at pH 8:      31.412  years  
  Kb Half-Life at pH 7:     314.117  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 1.97 (estimated)

 Volatilization from Water:
    Henry LC:  1.99E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.395E+017  hours   (2.665E+016 days)
    Half-Life from Model Lake : 6.977E+018  hours   (2.907E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               2.22  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.12  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       2.21e-011       3.19         1000       
   Water     23.6            900          1000       
   Soil      76.3            1.8e+003     1000       
   Sediment  0.0879          8.1e+003     0          
     Persistence Time: 1.41e+003 hr




                    

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