ChemSpider 2D Image | N-{[(2S,3S)-3-(Ethoxycarbonyl)-2-oxiranyl]carbonyl}-L-isoleucyl-L-proline | C17H26N2O7

N-{[(2S,3S)-3-(Ethoxycarbonyl)-2-oxiranyl]carbonyl}-L-isoleucyl-L-proline

  • Molecular FormulaC17H26N2O7
  • Average mass370.397 Da
  • Monoisotopic mass370.174011 Da
  • ChemSpider ID116437
  • defined stereocentres - 5 of 5 defined stereocentres


More details:






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

L-Proline, N-[[(2S,3S)-3-(ethoxycarbonyl)oxiranyl]carbonyl]-L-isoleucyl- [ACD/Index Name]
N-{[(2S,3S)-3-(Ethoxycarbonyl)-2-oxiranyl]carbonyl}-L-isoleucyl-L-prolin [German] [ACD/IUPAC Name]
N-{[(2S,3S)-3-(Ethoxycarbonyl)-2-oxiranyl]carbonyl}-L-isoleucyl-L-proline [ACD/IUPAC Name]
N-{[(2S,3S)-3-(Éthoxycarbonyl)-2-oxiranyl]carbonyl}-L-isoleucyl-L-proline [French] [ACD/IUPAC Name]
(2S)-1-[(2S,3S)-2-{[(2S,3S)-3-(ETHOXYCARBONYL)OXIRAN-2-YL]FORMAMIDO}-3-METHYLPENTANOYL]PYRROLIDINE-2-CARBOXYLIC ACID
134447-97-5 [RN]
L-Proline, 1-(N-((3-(ethoxycarbonyl)oxiranyl)carbonyl)-L-isoleucyl)-, (2S-trans)-
N-(3-ethoxycarbonyloxirane-2-carbonyl)-isoleucyl-proline

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

CA 030 [DBID]
CA-030 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 620.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.9 mmHg at 25°C
Enthalpy of Vaporization: 100.4±6.0 kJ/mol
Flash Point: 329.0±31.5 °C
Index of Refraction: 1.535
Molar Refractivity: 88.3±0.3 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 0.62
ACD/LogD (pH 5.5): -1.58
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.07
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 126 Å2
Polarizability: 35.0±0.5 10-24cm3
Surface Tension: 55.8±3.0 dyne/cm
Molar Volume: 283.5±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) =  1.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  550.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  236.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.2E-012  (Modified Grain method)
    Subcooled liquid VP: 1.38E-009 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):  259.8
       log Kow used: 1.47 (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:
       Epoxides-acid
       Esters-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.26E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.351E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.47  (KowWin est)
  Log Kaw used:  -14.667  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.137
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8910
   Biowin2 (Non-Linear Model)     :   0.9882
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7683  (weeks       )
   Biowin4 (Primary Survey Model) :   4.3290  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4850
   Biowin6 (MITI Non-Linear Model):   0.1320
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9584
 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):  1.84E-007 Pa (1.38E-009 mm Hg)
  Log Koa (Koawin est  ): 16.137
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  16.3 
       Octanol/air (Koa) model:  3.37E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  50.8325 E-12 cm3/molecule-sec
      Half-Life =     0.210 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.525 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.534E-001  L/mol-sec
  Kb Half-Life at pH 8:      52.298  days   
  Kb Half-Life at pH 7:       1.432  years  

  Total Ka (acid-catalyzed) at 25 deg C :  6.982E-010  L/mol-sec
  Ka Half-Life at pH 7: 3.146E+008  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 1.47 (estimated)

 Volatilization from Water:
    Henry LC:  5.26E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.142E+013  hours   (8.926E+011 days)
    Half-Life from Model Lake : 2.337E+014  hours   (9.737E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.96  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.87  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       1.12e-006       5.05         1000       
   Water     29.5            360          1000       
   Soil      70.4            720          1000       
   Sediment  0.069           3.24e+003    0          
     Persistence Time: 649 hr




                    

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