ChemSpider 2D Image | Leupeptin | C20H38N6O4

Leupeptin

  • Molecular FormulaC20H38N6O4
  • Average mass426.553 Da
  • Monoisotopic mass426.295441 Da
  • ChemSpider ID65357
  • defined stereocentres - 3 of 3 defined stereocentres


More details:






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

103476-89-7 [RN]
24365-47-7 [RN]
55123-66-5 [RN]
Leupeptin [Wiki]
L-Leucinamide, N-acetyl-L-leucyl-N-[(1S)-4-[(diaminomethylene)amino]-1-formylbutyl]- [ACD/Index Name]
N-Acetyl-L-leucyl-L-leucyl-L-argininal
N-acetyl-L-leucyl-N-[(1S)-4-{[amino(imino)methyl]amino}-1-formylbutyl]-L-leucinamide
N-Acetyl-L-leucyl-N-{(2S)-5-[(diaminomethylen)amino]-1-oxo-2-pentanyl}-L-leucinamid [German] [ACD/IUPAC Name]
N-Acetyl-L-leucyl-N-{(2S)-5-[(diaminomethylene)amino]-1-oxo-2-pentanyl}-L-leucinamide [ACD/IUPAC Name]
N-Acétyl-L-leucyl-N-{(2S)-5-[(diaminométhylène)amino]-1-oxo-2-pentanyl}-L-leucinamide [French] [ACD/IUPAC Name]
More...

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

AIDS006471 [DBID]
AIDS-006471 [DBID]
Bio2_000428 [DBID]
Bio2_000908 [DBID]
KBio2_000535 [DBID]
KBio2_003103 [DBID]
KBio2_005671 [DBID]
KBio3_000969 [DBID]
KBio3_000970 [DBID]
KBioGR_000535 [DBID]
More...

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: 1.557
Molar Refractivity: 113.3±0.5 cm3
#H bond acceptors: 10
#H bond donors: 7
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 2
ACD/LogP: 1.16
ACD/LogD (pH 5.5): -1.83
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.82
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 169 Å2
Polarizability: 44.9±0.5 10-24cm3
Surface Tension: 43.9±7.0 dyne/cm
Molar Volume: 351.5±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) =  -0.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  692.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  302.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.06E-016  (Modified Grain method)
    Subcooled liquid VP: 2.61E-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):  161.7
       log Kow used: -0.23 (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:
       Aldehydes
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.98E-025  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.150E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.23  (KowWin est)
  Log Kaw used:  -22.691  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.461
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4595
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1162  (months      )
   Biowin4 (Primary Survey Model) :   4.0452  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2302
   Biowin6 (MITI Non-Linear Model):   0.0665
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8421
 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):  3.48E-011 Pa (2.61E-013 mm Hg)
  Log Koa (Koawin est  ): 22.461
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.62E+004 
       Octanol/air (Koa) model:  7.1E+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 = 122.8192 E-12 cm3/molecule-sec
      Half-Life =     0.087 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.045 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    :  3.979E+004
      Log Koc:  4.600 

 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: -0.23 (estimated)

 Volatilization from Water:
    Henry LC:  4.98E-025 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.428E+021  hours   (1.012E+020 days)
    Half-Life from Model Lake : 2.649E+022  hours   (1.104E+021 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       4.53e-011       2.09         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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