ChemSpider 2D Image | L-Alanyl-N~5~-({(2R,3S)-3-[(2S)-2-butanyl]-4-oxo-2-oxetanyl}carbonyl)-L-ornithine | C16H27N3O6

L-Alanyl-N5-({(2R,3S)-3-[(2S)-2-butanyl]-4-oxo-2-oxetanyl}carbonyl)-L-ornithine

  • Molecular FormulaC16H27N3O6
  • Average mass357.402 Da
  • Monoisotopic mass357.189972 Da
  • ChemSpider ID8841384
  • defined stereocentres - 5 of 5 defined stereocentres


More details:



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L-Alanyl-N5-({(2R,3S)-3-[(2S)-2-butanyl]-4-oxo-2-oxetanyl}carbonyl)-L-ornithin [German] [ACD/IUPAC Name]
L-Alanyl-N5-({(2R,3S)-3-[(2S)-2-butanyl]-4-oxo-2-oxetanyl}carbonyl)-L-ornithine [ACD/IUPAC Name]
L-Alanyl-N5-({(2R,3S)-3-[(2S)-2-butanyl]-4-oxo-2-oxétanyl}carbonyl)-L-ornithine [French] [ACD/IUPAC Name]
L-Ornithine, L-alanyl-N5-[[(2R,3S)-3-[(1S)-1-methylpropyl]-4-oxo-2-oxetanyl]carbonyl]- [ACD/Index Name]
()-belactosin C
belactosin C

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

Density: 1.2±0.1 g/cm3
Boiling Point: 700.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.8 mmHg at 25°C
Enthalpy of Vaporization: 111.7±6.0 kJ/mol
Flash Point: 377.4±32.9 °C
Index of Refraction: 1.523
Molar Refractivity: 87.9±0.3 cm3
#H bond acceptors: 9
#H bond donors: 5
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: -1.43
ACD/LogD (pH 5.5): -3.45
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.51
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 148 Å2
Polarizability: 34.9±0.5 10-24cm3
Surface Tension: 52.8±3.0 dyne/cm
Molar Volume: 287.7±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) =  -1.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  663.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  330.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.51E-016  (Modified Grain method)
    Subcooled liquid VP: 1.6E-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):  7602
       log Kow used: -1.69 (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
       Esters-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.83E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.409E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.69  (KowWin est)
  Log Kaw used:  -16.937  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.247
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3984
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8302  (weeks       )
   Biowin4 (Primary Survey Model) :   4.4008  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5321
   Biowin6 (MITI Non-Linear Model):   0.1815
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3172
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  2.13E-010 Pa (1.6E-012 mm Hg)
  Log Koa (Koawin est  ): 15.247
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.41E+004 
       Octanol/air (Koa) model:  434 
   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 =  67.4837 E-12 cm3/molecule-sec
      Half-Life =     0.158 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.902 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    :  60.35
      Log Koc:  1.781 

 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: -1.69 (estimated)

 Volatilization from Water:
    Henry LC:  2.83E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.911E+015  hours   (1.63E+014 days)
    Half-Life from Model Lake : 4.267E+016  hours   (1.778E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       1.03e-005       3.8          1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr




                    

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