ChemSpider 2D Image | N-[(2S)-4-(Cyclopropylamino)-3,4-dioxo-1-phenyl-2-butanyl]-N~2~-{[2-(2-methoxyethoxy)ethoxy]carbonyl}-L-leucinamide | C25H37N3O7

N-[(2S)-4-(Cyclopropylamino)-3,4-dioxo-1-phenyl-2-butanyl]-N2-{[2-(2-methoxyethoxy)ethoxy]carbonyl}-L-leucinamide

  • Molecular FormulaC25H37N3O7
  • Average mass491.577 Da
  • Monoisotopic mass491.263153 Da
  • ChemSpider ID5257045
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

((1S)-1-((((1S)-1-BENZYL-3-(CYCLOPROPYLAMINO)-2,3-DIOXOPROPYL)AMINO)CARBONYL)-3-METHYLBUTYL)CARBAMIC ACID 5-METHOXY-3-OXAPENTYL ESTER
Carbamic acid, N-[(1S)-1-[[[(1S)-3-(cyclopropylamino)-2,3-dioxo-1-(phenylmethyl)propyl]amino]carbonyl]-3-methylbutyl]-, 2-(2-methoxyethoxy)ethyl ester [ACD/Index Name]
N-[(2S)-4-(Cyclopropylamino)-3,4-dioxo-1-phenyl-2-butanyl]-N2-{[2-(2-methoxyethoxy)ethoxy]carbonyl}-L-leucinamid [German] [ACD/IUPAC Name]
N-[(2S)-4-(Cyclopropylamino)-3,4-dioxo-1-phenyl-2-butanyl]-N2-{[2-(2-methoxyethoxy)ethoxy]carbonyl}-L-leucinamide [ACD/IUPAC Name]
N-[(2S)-4-(Cyclopropylamino)-3,4-dioxo-1-phényl-2-butanyl]-N2-{[2-(2-méthoxyéthoxy)éthoxy]carbonyl}-L-leucinamide [French] [ACD/IUPAC Name]
((1S)-1-((((1S)-1-benzyl-3-cyclopropylamino-2,3-di-oxopropyl)amino)carbonyl)-3-methylbutyl)carbamic acid 5-methoxy-3-oxapentyl ester
854402-59-8 [RN]
C515164
D7G

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

SNJ-1945 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.540
Molar Refractivity: 129.2±0.4 cm3
#H bond acceptors: 10
#H bond donors: 3
#Freely Rotating Bonds: 17
#Rule of 5 Violations: 1
ACD/LogP: 1.91
ACD/LogD (pH 5.5): 2.13
ACD/BCF (pH 5.5): 24.38
ACD/KOC (pH 5.5): 342.30
ACD/LogD (pH 7.4): 2.13
ACD/BCF (pH 7.4): 24.36
ACD/KOC (pH 7.4): 342.08
Polar Surface Area: 132 Å2
Polarizability: 51.2±0.5 10-24cm3
Surface Tension: 49.7±5.0 dyne/cm
Molar Volume: 411.9±5.0 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) =  -0.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  675.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  294.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.76E-016  (Modified Grain method)
    Subcooled liquid VP: 7.73E-013 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):  63.82
       log Kow used: -0.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  23419 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.52E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.865E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.24  (KowWin est)
  Log Kaw used:  -19.207  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.967
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5014
   Biowin2 (Non-Linear Model)     :   0.1128
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8875  (months      )
   Biowin4 (Primary Survey Model) :   3.6599  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4040
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0018
 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):  1.03E-010 Pa (7.73E-013 mm Hg)
  Log Koa (Koawin est  ): 18.967
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.91E+004 
       Octanol/air (Koa) model:  2.28E+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 =  77.8133 E-12 cm3/molecule-sec
      Half-Life =     0.137 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.649 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    :  52.28
      Log Koc:  1.718 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  8.680E-005  L/mol-sec
  Kb Half-Life at pH 8:     253.042  years  
  Kb Half-Life at pH 7:    2530.416  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -0.24 (estimated)

 Volatilization from Water:
    Henry LC:  1.52E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  8.54E+017  hours   (3.558E+016 days)
    Half-Life from Model Lake : 9.317E+018  hours   (3.882E+017 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       4.43e-008       3.3          1000       
   Water     49.1            1.44e+003    1000       
   Soil      50.8            2.88e+003    1000       
   Sediment  0.0959          1.3e+004     0          
     Persistence Time: 1.18e+003 hr




                    

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