ChemSpider 2D Image | N-[(2S,3R)-3-Amino-2-hydroxy-4-(4-hydroxyphenyl)butanoyl]-L-leucine | C16H24N2O5

N-[(2S,3R)-3-Amino-2-hydroxy-4-(4-hydroxyphenyl)butanoyl]-L-leucine

  • Molecular FormulaC16H24N2O5
  • Average mass324.372 Da
  • Monoisotopic mass324.168518 Da
  • ChemSpider ID294195
  • defined stereocentres - 3 of 3 defined stereocentres


More details:






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

L-Leucine, N-[(2S,3R)-3-amino-2-hydroxy-4-(4-hydroxyphenyl)-1-oxobutyl]- [ACD/Index Name]
N-[(2S,3R)-3-Amino-2-hydroxy-4-(4-hydroxyphenyl)butanoyl]-L-leucin [German] [ACD/IUPAC Name]
N-[(2S,3R)-3-Amino-2-hydroxy-4-(4-hydroxyphenyl)butanoyl]-L-leucine [ACD/IUPAC Name]
N-[(2S,3R)-3-Amino-2-hydroxy-4-(4-hydroxyphényl)butanoyl]-L-leucine [French] [ACD/IUPAC Name]
70267-76-4 [RN]
BESTATIN, P-HYDROXY
OH-Ubenimex
p-Hydroxybestatin

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

NSC327461 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 661.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 102.3±3.0 kJ/mol
Flash Point: 354.0±31.5 °C
Index of Refraction: 1.577
Molar Refractivity: 84.8±0.3 cm3
#H bond acceptors: 7
#H bond donors: 6
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 1.91
ACD/LogD (pH 5.5): -1.50
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.62
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 133 Å2
Polarizability: 33.6±0.5 10-24cm3
Surface Tension: 58.3±3.0 dyne/cm
Molar Volume: 256.0±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) =  -0.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  580.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  318.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.97E-016  (Modified Grain method)
    Subcooled liquid VP: 6.04E-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):  2968
       log Kow used: -0.30 (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:
       Aliphatic Amines-acid
       Phenols-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.69E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.271E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.30  (KowWin est)
  Log Kaw used:  -18.959  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.659
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3590
   Biowin2 (Non-Linear Model)     :   0.9957
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9587  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1146  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1383
   Biowin6 (MITI Non-Linear Model):   0.0397
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4543
 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):  8.05E-011 Pa (6.04E-013 mm Hg)
  Log Koa (Koawin est  ): 18.659
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.73E+004 
       Octanol/air (Koa) model:  1.12E+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 = 173.3346 E-12 cm3/molecule-sec
      Half-Life =     0.062 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.740 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  96.24
      Log Koc:  1.983 

 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: -0.30 (estimated)

 Volatilization from Water:
    Henry LC:  2.69E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.92E+017  hours   (1.633E+016 days)
    Half-Life from Model Lake : 4.276E+018  hours   (1.782E+017 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       2.39e-007       1.48         1000       
   Water     38.7            360          1000       
   Soil      61.2            720          1000       
   Sediment  0.0712          3.24e+003    0          
     Persistence Time: 581 hr




                    

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