ChemSpider 2D Image | N~2~-[(Benzyloxy)carbonyl]-N-[(2S)-4-chloro-1-(4-hydroxyphenyl)-3-oxo-2-butanyl]-L-leucinamide | C24H29ClN2O5

N2-[(Benzyloxy)carbonyl]-N-[(2S)-4-chloro-1-(4-hydroxyphenyl)-3-oxo-2-butanyl]-L-leucinamide

  • Molecular FormulaC24H29ClN2O5
  • Average mass460.951 Da
  • Monoisotopic mass460.176514 Da
  • ChemSpider ID149969

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

Carbamic acid, N-[(1S)-1-[[[(1S)-3-chloro-1-[(4-hydroxyphenyl)methyl]-2-oxopropyl]amino]carbonyl]-3-methylbutyl]-, phenylmethyl ester [ACD/Index Name]
N2-[(Benzyloxy)carbonyl]-N-[(2S)-4-chlor-1-(4-hydroxyphenyl)-3-oxo-2-butanyl]-L-leucinamid [German] [ACD/IUPAC Name]
N2-[(Benzyloxy)carbonyl]-N-[(2S)-4-chloro-1-(4-hydroxyphenyl)-3-oxo-2-butanyl]-L-leucinamide [ACD/IUPAC Name]
N2-[(Benzyloxy)carbonyl]-N-[(2S)-4-chloro-1-(4-hydroxyphényl)-3-oxo-2-butanyl]-L-leucinamide [French] [ACD/IUPAC Name]
(S-(R*,R*))-Phenylmethyl (1-(((3-chloro-1-((4-hydroxyphenyl)methyl)-2-oxopropyl)amino)carbonyl)-3-methylbutyl)carbonate
56979-35-2 [RN]
benzyl ((S)-1-(((S)-4-chloro-1-(4-hydroxyphenyl)-3-oxobutan-2-yl)amino)-4-methyl-1-oxopentan-2-yl)carbamate
BENZYL N-[(1S)-1-{[(2S)-4-CHLORO-1-(4-HYDROXYPHENYL)-3-OXOBUTAN-2-YL]CARBAMOYL}-3-METHYLBUTYL]CARBAMATE
Carbobenzyloxy-leucine-tyrosine chloromethylketone
Carbonic acid, (1-(((3-chloro-1-((4-hydroxyphenyl)methyl)-2-oxopropyl)amino)carbonyl)-3-methylbutyl)-, phenylmethyl ester, (S-(R*,R*))-
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 693.5±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.3 mmHg at 25°C
    Enthalpy of Vaporization: 105.2±3.0 kJ/mol
    Flash Point: 373.2±31.5 °C
    Index of Refraction: 1.567
    Molar Refractivity: 122.2±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 3
    #Freely Rotating Bonds: 12
    #Rule of 5 Violations: 0
    ACD/LogP: 4.77
    ACD/LogD (pH 5.5): 3.78
    ACD/BCF (pH 5.5): 437.48
    ACD/KOC (pH 5.5): 2703.92
    ACD/LogD (pH 7.4): 3.78
    ACD/BCF (pH 7.4): 435.55
    ACD/KOC (pH 7.4): 2692.01
    Polar Surface Area: 105 Å2
    Polarizability: 48.5±0.5 10-24cm3
    Surface Tension: 49.0±3.0 dyne/cm
    Molar Volume: 374.3±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) =  3.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  621.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  269.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.91E-015  (Modified Grain method)
    Subcooled liquid VP: 1.41E-012 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):  4.529
       log Kow used: 3.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  185.88 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.21E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.897E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.55  (KowWin est)
  Log Kaw used:  -15.306  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.856
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0118
   Biowin2 (Non-Linear Model)     :   0.7582
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8875  (months      )
   Biowin4 (Primary Survey Model) :   3.4350  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4828
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4321
 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):  1.88E-010 Pa (1.41E-012 mm Hg)
  Log Koa (Koawin est  ): 18.856
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.6E+004 
       Octanol/air (Koa) model:  1.76E+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 =  90.1413 E-12 cm3/molecule-sec
      Half-Life =     0.119 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.424 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    :  2.599E+005
      Log Koc:  5.415 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.505E-004  L/mol-sec
  Kb Half-Life at pH 8:     145.912  years  
  Kb Half-Life at pH 7:    1459.123  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.030 (BCF = 107.2)
       log Kow used: 3.55 (estimated)

 Volatilization from Water:
    Henry LC:  1.21E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.039E+014  hours   (4.329E+012 days)
    Half-Life from Model Lake : 1.133E+015  hours   (4.722E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              14.22  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    14.03  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       6.87e-005       2.85         1000       
   Water     9.12            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.89            1.3e+004     0          
     Persistence Time: 2.84e+003 hr

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