ChemSpider 2D Image | Z-TRP-ALA-OH | C22H23N3O5

Z-TRP-ALA-OH

  • Molecular FormulaC22H23N3O5
  • Average mass409.435 Da
  • Monoisotopic mass409.163757 Da
  • ChemSpider ID5360592

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

17388-71-5 [RN]
L-Alanine, N-[(phenylmethoxy)carbonyl]-L-tryptophyl- [ACD/Index Name]
N-[(Benzyloxy)carbonyl]-L-tryptophyl-L-alanin [German] [ACD/IUPAC Name]
N-[(Benzyloxy)carbonyl]-L-tryptophyl-L-alanine [ACD/IUPAC Name]
N-[(Benzyloxy)carbonyl]-L-tryptophyl-L-alanine [French] [ACD/IUPAC Name]
Z-TRP-ALA-OH
(2S)-2-[(2S)-2-{[(BENZYLOXY)CARBONYL]AMINO}-3-(1H-INDOL-3-YL)PROPANAMIDO]PROPANOIC ACID
(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoic acid
(S)-2-((S)-2-(((Benzyloxy)carbonyl)amino)-3-(1H-indol-3-yl)propanamido)propanoic acid
(S)-2-((S)-2-(Benzyloxycarbonylamino)-3-(1H-indol-3-yl)propanamido)propanoic acid
More...

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 765.6±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.7 mmHg at 25°C
    Enthalpy of Vaporization: 117.0±3.0 kJ/mol
    Flash Point: 416.8±32.9 °C
    Index of Refraction: 1.639
    Molar Refractivity: 110.8±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 4
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 3.02
    ACD/LogD (pH 5.5): 0.22
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 2.80
    ACD/LogD (pH 7.4): -1.10
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 121 Å2
    Polarizability: 43.9±0.5 10-24cm3
    Surface Tension: 60.9±3.0 dyne/cm
    Molar Volume: 308.0±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) =  2.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  647.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  281.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.2E-015  (Modified Grain method)
    Subcooled liquid VP: 4.24E-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):  23.26
       log Kow used: 2.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  351.39 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.57E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.436E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.41  (KowWin est)
  Log Kaw used:  -16.979  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.389
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0978
   Biowin2 (Non-Linear Model)     :   0.9804
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5052  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9780  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3718
   Biowin6 (MITI Non-Linear Model):   0.0023
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8215
 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):  5.65E-010 Pa (4.24E-012 mm Hg)
  Log Koa (Koawin est  ): 19.389
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.31E+003 
       Octanol/air (Koa) model:  6.01E+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 = 241.2460 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.532 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  2.906E+004
      Log Koc:  4.463 

 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: 2.41 (estimated)

 Volatilization from Water:
    Henry LC:  2.57E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.61E+015  hours   (1.921E+014 days)
    Half-Life from Model Lake : 5.029E+016  hours   (2.095E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               2.86  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.76  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       9.19e-007       1.06         1000       
   Water     17              900          1000       
   Soil      82.9            1.8e+003     1000       
   Sediment  0.119           8.1e+003     0          
     Persistence Time: 1.61e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement