ChemSpider 2D Image | peptide 30 [PMID: 27019010 ] | C20H30N4O5

peptide 30 [PMID: 27019010 ]

  • Molecular FormulaC20H30N4O5
  • Average mass406.476 Da
  • Monoisotopic mass406.221619 Da
  • ChemSpider ID9924822

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

Glycylglycyl-L-phénylalanyl-L-leucinate de méthyle [French] [ACD/IUPAC Name]
L-Leucine, glycylglycyl-L-phenylalanyl-, methyl ester [ACD/Index Name]
Methyl glycylglycyl-L-phenylalanyl-L-leucinate [ACD/IUPAC Name]
Methyl-glycylglycyl-L-phenylalanyl-L-leucinat [German] [ACD/IUPAC Name]
peptide 30 [PMID: 27019010 ]
METHYL (2S)-2-[(2S)-2-[2-(2-AMINOACETAMIDO)ACETAMIDO]-3-PHENYLPROPANAMIDO]-4-METHYLPENTANOATE
methyl (2S)-2-[[(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoate
peptide 30

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

Density: 1.2±0.1 g/cm3
Boiling Point: 710.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 103.8±3.0 kJ/mol
Flash Point: 383.2±32.9 °C
Index of Refraction: 1.533
Molar Refractivity: 107.5±0.3 cm3
#H bond acceptors: 9
#H bond donors: 5
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: 1.63
ACD/LogD (pH 5.5): 0.00
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.99
ACD/LogD (pH 7.4): 1.34
ACD/BCF (pH 7.4): 5.70
ACD/KOC (pH 7.4): 110.43
Polar Surface Area: 140 Å2
Polarizability: 42.6±0.5 10-24cm3
Surface Tension: 46.8±3.0 dyne/cm
Molar Volume: 346.4±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) =  0.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  673.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  293.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.65E-016  (Modified Grain method)
    Subcooled liquid VP: 8.45E-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):  930.3
       log Kow used: 0.56 (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
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.59E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.973E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.56  (KowWin est)
  Log Kaw used:  -17.641  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.201
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.6952
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2501  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.0862  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2426
   Biowin6 (MITI Non-Linear Model):   0.0538
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5575
 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):  1.13E-010 Pa (8.45E-013 mm Hg)
  Log Koa (Koawin est  ): 18.201
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.66E+004 
       Octanol/air (Koa) model:  3.9E+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 =  70.0962 E-12 cm3/molecule-sec
      Half-Life =     0.153 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.831 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    :  3.25E+004
      Log Koc:  4.512 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.440E-005  L/mol-sec
  Kb Half-Life at pH 8:     638.399  years  
  Kb Half-Life at pH 7:    6383.988  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.56 (estimated)

 Volatilization from Water:
    Henry LC:  5.59E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.112E+016  hours   (8.799E+014 days)
    Half-Life from Model Lake : 2.304E+017  hours   (9.599E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       1.74e-006       3.66         1000       
   Water     44.1            900          1000       
   Soil      55.8            1.8e+003     1000       
   Sediment  0.0877          8.1e+003     0          
     Persistence Time: 1e+003 hr

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