ChemSpider 2D Image | 1-({2-[(1S)-1-Aminoethyl]-1,3-oxazol-4-yl}carbonyl)-L-prolyl-L-tryptophan | C22H25N5O5

1-({2-[(1S)-1-Aminoethyl]-1,3-oxazol-4-yl}carbonyl)-L-prolyl-L-tryptophan

  • Molecular FormulaC22H25N5O5
  • Average mass439.464 Da
  • Monoisotopic mass439.185577 Da
  • ChemSpider ID13122517
  • defined stereocentres - 3 of 3 defined stereocentres


More details:






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

1-({2-[(1S)-1-Aminoethyl]-1,3-oxazol-4-yl}carbonyl)-L-prolyl-L-tryptophan [German] [ACD/IUPAC Name]
1-({2-[(1S)-1-Aminoethyl]-1,3-oxazol-4-yl}carbonyl)-L-prolyl-L-tryptophan [ACD/IUPAC Name]
1-({2-[(1S)-1-Aminoéthyl]-1,3-oxazol-4-yl}carbonyl)-L-prolyl-L-tryptophane [French] [ACD/IUPAC Name]
L-Tryptophan, 1-[[2-[(1S)-1-aminoethyl]-4-oxazolyl]carbonyl]-L-prolyl- [ACD/Index Name]
1-{2-[(1S)-1-Aminoethyl]-1,3-oxazole-4-carbonyl}-L-prolyl-L-tryptophan
647011-17-4 [RN]
AoxSPW
CO9

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

Density: 1.4±0.1 g/cm3
Boiling Point: 780.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 119.1±3.0 kJ/mol
Flash Point: 425.7±32.9 °C
Index of Refraction: 1.664
Molar Refractivity: 115.5±0.3 cm3
#H bond acceptors: 10
#H bond donors: 5
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: -1.71
ACD/LogD (pH 5.5): -2.75
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.83
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 155 Å2
Polarizability: 45.8±0.5 10-24cm3
Surface Tension: 74.6±3.0 dyne/cm
Molar Volume: 311.3±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) =  -0.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  742.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  342.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.92E-018  (Modified Grain method)
    Subcooled liquid VP: 1.2E-014 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):  113.9
       log Kow used: -0.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.3376e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines-acid
       Benzyl Amines-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.50E-026  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.479E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.14  (KowWin est)
  Log Kaw used:  -23.735  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.595
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2403
   Biowin2 (Non-Linear Model)     :   0.9890
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4360  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9863  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1194
   Biowin6 (MITI Non-Linear Model):   0.0021
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1629
 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):  1.6E-012 Pa (1.2E-014 mm Hg)
  Log Koa (Koawin est  ): 23.595
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.88E+006 
       Octanol/air (Koa) model:  9.66E+010 
   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 = 284.8138 E-12 cm3/molecule-sec
      Half-Life =     0.038 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.039 Min
   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    :  3.342E+004
      Log Koc:  4.524 

 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: -0.14 (estimated)

 Volatilization from Water:
    Henry LC:  4.5E-026 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.724E+022  hours   (1.135E+021 days)
    Half-Life from Model Lake : 2.972E+023  hours   (1.238E+022 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       1.4e-010        0.901        1000       
   Water     46              900          1000       
   Soil      53.9            1.8e+003     1000       
   Sediment  0.0888          8.1e+003     0          
     Persistence Time: 979 hr




                    

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