ChemSpider 2D Image | L-Lysyl-L-prolyl-L-valine | C16H30N4O4

L-Lysyl-L-prolyl-L-valine

  • Molecular FormulaC16H30N4O4
  • Average mass342.434 Da
  • Monoisotopic mass342.226715 Da
  • ChemSpider ID111779

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

L-Lysyl-L-prolyl-L-valin [German] [ACD/IUPAC Name]
L-Lysyl-L-prolyl-L-valine [ACD/IUPAC Name]
L-Lysyl-L-prolyl-L-valine [French] [ACD/IUPAC Name]
L-Valine, L-lysyl-L-prolyl- [ACD/Index Name]
(2S)-2-[[(2S)-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid
(2S)-2-{[(2S)-1-[(2S)-2,6-DIAMINOHEXANOYL]PYRROLIDIN-2-YL]FORMAMIDO}-3-METHYLBUTANOIC ACID
(S)-2-((S)-1-((S)-2,6-diaminohexanoyl)pyrrolidine-2-carboxamido)-3-methylbutanoic acid
67727-97-3 [RN]
h-lys-pro-val-oh
L-Valine, N-(1-L-lysyl-L-prolyl)-
More...

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

Density: 1.2±0.1 g/cm3
Boiling Point: 641.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.1 mmHg at 25°C
Enthalpy of Vaporization: 103.3±6.0 kJ/mol
Flash Point: 341.8±31.5 °C
Index of Refraction: 1.538
Molar Refractivity: 89.6±0.3 cm3
#H bond acceptors: 8
#H bond donors: 6
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: -0.72
ACD/LogD (pH 5.5): -4.40
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.97
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 139 Å2
Polarizability: 35.5±0.5 10-24cm3
Surface Tension: 55.1±3.0 dyne/cm
Molar Volume: 286.3±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) =  -0.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  587.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  319.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.26E-014  (Modified Grain method)
    Subcooled liquid VP: 1.52E-010 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):  1859
       log Kow used: -0.87 (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 :   1.01E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.760E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.87  (KowWin est)
  Log Kaw used:  -17.384  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.514
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3852
   Biowin2 (Non-Linear Model)     :   0.9983
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7475  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.2367  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3125
   Biowin6 (MITI Non-Linear Model):   0.0481
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6316
 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):  2.03E-008 Pa (1.52E-010 mm Hg)
  Log Koa (Koawin est  ): 16.514
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  148 
       Octanol/air (Koa) model:  8.02E+003 
   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 = 119.1949 E-12 cm3/molecule-sec
      Half-Life =     0.090 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.077 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    :  428.3
      Log Koc:  2.632 

 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: -0.87 (estimated)

 Volatilization from Water:
    Henry LC:  1.01E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.073E+016  hours   (4.47E+014 days)
    Half-Life from Model Lake :  1.17E+017  hours   (4.876E+015 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       2.13e-008       2.15         1000       
   Water     46.4            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 974 hr

Click to predict properties on the Chemicalize site


Advertisement