ChemSpider 2D Image | L-Leucyl-L-prolylglycyl-L-valylglycine | C20H35N5O6

L-Leucyl-L-prolylglycyl-L-valylglycine

  • Molecular FormulaC20H35N5O6
  • Average mass441.522 Da
  • Monoisotopic mass441.258728 Da
  • ChemSpider ID169088
  • defined stereocentres - 3 of 3 defined stereocentres


More details:






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

Glycine, L-leucyl-L-prolylglycyl-L-valyl- [ACD/Index Name]
L-Leucyl-L-prolylglycyl-L-valylglycin [German] [ACD/IUPAC Name]
L-Leucyl-L-prolylglycyl-L-valylglycine [ACD/IUPAC Name]
L-Leucyl-L-prolylglycyl-L-valylglycine [French] [ACD/IUPAC Name]
[(2S)-2-(2-{[(2S)-1-[(2S)-2-AMINO-4-METHYLPENTANOYL]PYRROLIDIN-2-YL]FORMAMIDO}ACETAMIDO)-3-METHYLBUTANAMIDO]ACETIC ACID
111583-50-7 [RN]
Elastin polypentapeptide, ile(1)-
Elastin polypentapeptide, isoisoleucine(1)-
Ile(1)-elastin polypentapeptide
Isoleucyl(1)-elastin polypentapeptide

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

Density: 1.2±0.1 g/cm3
Boiling Point: 818.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±6.4 mmHg at 25°C
Enthalpy of Vaporization: 129.2±6.0 kJ/mol
Flash Point: 448.5±34.3 °C
Index of Refraction: 1.532
Molar Refractivity: 111.8±0.3 cm3
#H bond acceptors: 11
#H bond donors: 6
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 2
ACD/LogP: 0.24
ACD/LogD (pH 5.5): -2.94
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.96
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 171 Å2
Polarizability: 44.3±0.5 10-24cm3
Surface Tension: 53.3±3.0 dyne/cm
Molar Volume: 360.9±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) =  -1.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  789.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  349.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.3E-019  (Modified Grain method)
    Subcooled liquid VP: 6.51E-016 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):  759.2
       log Kow used: -1.13 (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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.33E-026  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.948E-023 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.13  (KowWin est)
  Log Kaw used:  -23.752  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.622
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.6045
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3956  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.4613  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1384
   Biowin6 (MITI Non-Linear Model):   0.0137
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2957
 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):  8.68E-014 Pa (6.51E-016 mm Hg)
  Log Koa (Koawin est  ): 22.622
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.46E+007 
       Octanol/air (Koa) model:  1.03E+010 
   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 = 109.3295 E-12 cm3/molecule-sec
      Half-Life =     0.098 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.174 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    :  1.51E+004
      Log Koc:  4.179 

 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: -1.13 (estimated)

 Volatilization from Water:
    Henry LC:  4.33E-026 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.841E+022  hours   (1.184E+021 days)
    Half-Life from Model Lake :   3.1E+023  hours   (1.291E+022 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       2.62e-009       2.35         1000       
   Water     46.4            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 973 hr




                    

Click to predict properties on the Chemicalize site






Advertisement