ChemSpider 2D Image | (DES-TYR1)-LEU-ENKEPHALIN | C19H28N4O5

(DES-TYR1)-LEU-ENKEPHALIN

  • Molecular FormulaC19H28N4O5
  • Average mass392.449 Da
  • Monoisotopic mass392.205963 Da
  • ChemSpider ID133622

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(DES-TYR1)-LEU-ENKEPHALIN
60254-83-3 [RN]
Glycylglycyl-L-phenylalanyl-L-leucin [German] [ACD/IUPAC Name]
Glycylglycyl-L-phenylalanyl-L-leucine [ACD/IUPAC Name]
Glycylglycyl-L-phénylalanyl-L-leucine [French] [ACD/IUPAC Name]
L-Leucine, glycylglycyl-L-phenylalanyl- [ACD/Index Name]
(2S)-2-[(2S)-2-[2-(2-AMINOACETAMIDO)ACETAMIDO]-3-PHENYLPROPANAMIDO]-4-METHYLPENTANOIC ACID
(2S)-2-[[(2S)-2-[[2-[(2-azaniumylacetyl)amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoate
(S)-2-((S)-2-(2-(2-Aminoacetamido)acetamido)-3-phenylpropanamido)-4-methylpentanoic acid
Enkephalin-leu, des-tyr(1)-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 2597 [DBID]
ZINC03872257 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 784.6±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.9 mmHg at 25°C
    Enthalpy of Vaporization: 119.7±3.0 kJ/mol
    Flash Point: 428.3±32.9 °C
    Index of Refraction: 1.552
    Molar Refractivity: 102.6±0.3 cm3
    #H bond acceptors: 9
    #H bond donors: 6
    #Freely Rotating Bonds: 11
    #Rule of 5 Violations: 1
    ACD/LogP: 1.29
    ACD/LogD (pH 5.5): -1.33
    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: 151 Å2
    Polarizability: 40.7±0.5 10-24cm3
    Surface Tension: 52.3±3.0 dyne/cm
    Molar Volume: 321.1±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) =  0.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  740.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  342.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.41E-018  (Modified Grain method)
    Subcooled liquid VP: 1.38E-014 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):  114.5
       log Kow used: 0.19 (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 :   1.75E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.538E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.19  (KowWin est)
  Log Kaw used:  -20.145  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.335
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.6004
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5055  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.2630  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1214
   Biowin6 (MITI Non-Linear Model):   0.0220
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4630
 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):  1.84E-012 Pa (1.38E-014 mm Hg)
  Log Koa (Koawin est  ): 20.335
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.63E+006 
       Octanol/air (Koa) model:  5.31E+007 
   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 =  74.7033 E-12 cm3/molecule-sec
      Half-Life =     0.143 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.718 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    :  6075
      Log Koc:  3.784 

 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: 0.19 (estimated)

 Volatilization from Water:
    Henry LC:  1.75E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.628E+018  hours   (2.762E+017 days)
    Half-Life from Model Lake :  7.23E+019  hours   (3.013E+018 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       4.68e-007       3.44         1000       
   Water     45.4            900          1000       
   Soil      54.5            1.8e+003     1000       
   Sediment  0.0885          8.1e+003     0          
     Persistence Time: 986 hr

    Click to predict properties on the Chemicalize site


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