ChemSpider 2D Image | E-64 | C15H27N5O5

E-64

  • Molecular FormulaC15H27N5O5
  • Average mass357.405 Da
  • Monoisotopic mass357.201233 Da
  • ChemSpider ID388585
  • defined stereocentres - 3 of 3 defined stereocentres


More details:






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

(2R,3R)-3-({(2S)-1-[(4-Carbamimidamidobutyl)amino]-4-methyl-1-oxo-2-pentanyl}carbamoyl)-2-oxirancarbonsäure [German] [ACD/IUPAC Name]
(2R,3R)-3-({(2S)-1-[(4-Carbamimidamidobutyl)amino]-4-methyl-1-oxo-2-pentanyl}carbamoyl)-2-oxiranecarboxylic acid [ACD/IUPAC Name]
(2R,3R)-3-({(2S)-1-[(4-Carbamimidamidobutyl)amino]-4-methyl-1-oxopentan-2-yl}carbamoyl)oxirane-2-carboxylic acid
2-Oxiranecarboxylic acid, 3-[[[(1S)-1-[[[4-[(aminoiminomethyl)amino]butyl]amino]carbonyl]-3-methylbutyl]amino]carbonyl]-, (2R,3R)- [ACD/Index Name]
66701-25-5 [RN]
Acide (2R,3R)-3-({(2S)-1-[(4-carbamimidamidobutyl)amino]-4-méthyl-1-oxo-2-pentanyl}carbamoyl)-2-oxiranecarboxylique [French] [ACD/IUPAC Name]
L-trans-3-Carboxyoxiran-2-carbonyl-L-leucylagmatine
MFCD00080261
N-(trans-Epoxysuccinyl)-L-leucine 4-guanidinobutylamide
n-[n-( l-transepoxysuccinic acid)-l-leucyl]-agmatine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1405664 [DBID]
E-64 [DBID] [Wiki]
45370_FLUKA [DBID]
AIDS059870 [DBID]
AIDS-059870 [DBID]
C01341 [DBID]
E3132_SIGMA [DBID]
Lopac-E-3132 [DBID]
MLS000069547 [DBID]
NCGC00015406-01 [DBID]
More...

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

    Density: 1.4±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.618
    Molar Refractivity: 86.5±0.5 cm3
    #H bond acceptors: 10
    #H bond donors: 7
    #Freely Rotating Bonds: 12
    #Rule of 5 Violations: 2
    ACD/LogP: -1.46
    ACD/LogD (pH 5.5): -4.15
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -4.15
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 170 Å2
    Polarizability: 34.3±0.5 10-24cm3
    Surface Tension: 57.0±7.0 dyne/cm
    Molar Volume: 247.1±7.0 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) =  -0.43
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  614.23  (Adapted Stein & Brown method)
        Melting Pt (deg C):  265.96  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  7.12E-014  (Modified Grain method)
        Subcooled liquid VP: 3.13E-011 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):  639.8
           log Kow used: -0.43 (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
           Epoxides-acid
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   7.98E-025  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  5.233E-017 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  -0.43  (KowWin est)
      Log Kaw used:  -22.486  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  22.056
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.7230
       Biowin2 (Non-Linear Model)     :   0.6294
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.6568  (weeks-months)
       Biowin4 (Primary Survey Model) :   4.1188  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.2562
       Biowin6 (MITI Non-Linear Model):   0.0368
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.6521
     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):  4.17E-009 Pa (3.13E-011 mm Hg)
      Log Koa (Koawin est  ): 22.056
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  719 
           Octanol/air (Koa) model:  2.79E+009 
       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 =  77.6544 E-12 cm3/molecule-sec
          Half-Life =     0.138 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.653 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    :  52.41
          Log Koc:  1.719 
    
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
      Total Ka (acid-catalyzed) at 25 deg C :  1.702E-009  L/mol-sec
      Ka Half-Life at pH 7: 1.290E+008  years  
    
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 0.500 (BCF = 3.162)
           log Kow used: -0.43 (estimated)
    
     Volatilization from Water:
        Henry LC:  7.98E-025 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.387E+021  hours   (5.779E+019 days)
        Half-Life from Model Lake : 1.513E+022  hours   (6.305E+020 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       5.84e-013       3.3          1000       
       Water     46.2            900          1000       
       Soil      53.7            1.8e+003     1000       
       Sediment  0.089           8.1e+003     0          
         Persistence Time: 976 hr
    
    
    
    
                        

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