ChemSpider 2D Image | (2S)-2-({6-Ammonio-N-[(2E)-3-(2-furyl)-2-propenoyl]-L-norleucyl}amino)-4-methylpentanoate | C19H29N3O5

(2S)-2-({6-Ammonio-N-[(2E)-3-(2-furyl)-2-propenoyl]-L-norleucyl}amino)-4-methylpentanoate

  • Molecular FormulaC19H29N3O5
  • Average mass379.451 Da
  • Monoisotopic mass379.210724 Da
  • ChemSpider ID5731186

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(2S)-2-({6-Ammonio-N-[(2E)-3-(2-furyl)-2-propenoyl]-L-norleucyl}amino)-4-methylpentanoat [German] [ACD/IUPAC Name]
(2S)-2-({6-Ammonio-N-[(2E)-3-(2-furyl)-2-propenoyl]-L-norleucyl}amino)-4-methylpentanoate [ACD/IUPAC Name]
(2S)-2-({6-Ammonio-N-[(2E)-3-(2-furyl)-2-propenoyl]-L-norleucyl}amino)-4-méthylpentanoate [French] [ACD/IUPAC Name]
L-Leucine, 6-ammonio-N-[(2E)-3-(2-furanyl)-1-oxo-2-propen-1-yl]-L-norleucyl-, inner salt [ACD/Index Name]
(S)-2-((S)-6-amino-2-((E)-3-(furan-2-yl)acrylamido)hexanamido)-4-methylpentanoic acid
158016-09-2 [RN]
FA-Lys-Leu-OH

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

ZINC04899720 [DBID]

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

    Density:
    Boiling Point: 679.1±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.2 mmHg at 25°C
    Enthalpy of Vaporization: 104.7±3.0 kJ/mol
    Flash Point: 364.5±31.5 °C
    Index of Refraction:
    Molar Refractivity:
    #H bond acceptors: 8
    #H bond donors: 5
    #Freely Rotating Bonds: 12
    #Rule of 5 Violations: 1
    ACD/LogP: 1.63
    ACD/LogD (pH 5.5): -1.46
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -1.46
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 139 Å2
    Polarizability:
    Surface Tension:
    Molar Volume:

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  650.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  328.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.26E-015  (Modified Grain method)
    Subcooled liquid VP: 3.45E-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):  134
       log Kow used: 1.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.6648e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines-acid
       Acrylamides-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.99E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.695E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.74  (KowWin est)
  Log Kaw used:  -16.435  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.175
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2137
   Biowin2 (Non-Linear Model)     :   0.9915
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6412  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.1400  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1839
   Biowin6 (MITI Non-Linear Model):   0.0292
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8957
 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):  4.6E-010 Pa (3.45E-012 mm Hg)
  Log Koa (Koawin est  ): 18.175
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.52E+003 
       Octanol/air (Koa) model:  3.67E+005 
   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 = 127.1358 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 129.7958 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.010 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.989 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.050000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.091 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   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    :  4993
      Log Koc:  3.698 

 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: 1.74 (estimated)

 Volatilization from Water:
    Henry LC:  8.99E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.269E+015  hours   (5.286E+013 days)
    Half-Life from Model Lake : 1.384E+016  hours   (5.767E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               2.07  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.97  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       6.69e-006       1.87         1000       
   Water     28.1            900          1000       
   Soil      71.8            1.8e+003     1000       
   Sediment  0.0837          8.1e+003     0          
     Persistence Time: 1.29e+003 hr

    Click to predict properties on the Chemicalize site


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