ChemSpider 2D Image | Glycyl-L-prolyl-(4R)-4-hydroxy-L-prolylglycyl-L-alanylglycine | C19H30N6O8

Glycyl-L-prolyl-(4R)-4-hydroxy-L-prolylglycyl-L-alanylglycine

  • Molecular FormulaC19H30N6O8
  • Average mass470.477 Da
  • Monoisotopic mass470.212524 Da
  • ChemSpider ID4590411

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

Glycine, glycyl-L-prolyl-(4R)-4-hydroxy-L-prolylglycyl-L-alanyl- [ACD/Index Name]
Glycyl-L-prolyl-(4R)-4-hydroxy-L-prolylglycyl-L-alanylglycin [German] [ACD/IUPAC Name]
Glycyl-L-prolyl-(4R)-4-hydroxy-L-prolylglycyl-L-alanylglycine [ACD/IUPAC Name]
Glycyl-L-prolyl-(4R)-4-hydroxy-L-prolylglycyl-L-alanylglycine [French] [ACD/IUPAC Name]
[(2S)-2-(2-{[(2S,4R)-1-[(2S)-1-(2-AMINOACETYL)PYRROLIDINE-2-CARBONYL]-4-HYDROXYPYRROLIDIN-2-YL]FORMAMIDO}ACETAMIDO)PROPANAMIDO]ACETIC ACID
81771-37-1 [RN]
AAP
Acetamidino-antiarrhythmic peptide
Antiarrhythmic peptide
Antiarrhythmic peptide (ox atrium)
More...

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

Density: 1.4±0.1 g/cm3
Boiling Point: 1006.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 166.4±6.0 kJ/mol
Flash Point: 562.3±34.3 °C
Index of Refraction: 1.595
Molar Refractivity: 110.3±0.3 cm3
#H bond acceptors: 14
#H bond donors: 7
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: -3.98
ACD/LogD (pH 5.5): -6.33
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -6.39
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 211 Å2
Polarizability: 43.7±0.5 10-24cm3
Surface Tension: 75.2±3.0 dyne/cm
Molar Volume: 324.8±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) =  -4.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  893.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  349.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.47E-027  (Modified Grain method)
    Subcooled liquid VP: 3.83E-023 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):  1.45e+005
       log Kow used: -4.01 (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 :   3.28E-036  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.189E-032 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -4.01  (KowWin est)
  Log Kaw used:  -33.873  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  29.863
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.9596
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4374  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.7544  (hours       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5551
   Biowin6 (MITI Non-Linear Model):   0.0589
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1556
 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):  5.11E-021 Pa (3.83E-023 mm Hg)
  Log Koa (Koawin est  ): 29.863
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.87E+014 
       Octanol/air (Koa) model:  1.79E+017 
   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 = 115.5495 E-12 cm3/molecule-sec
      Half-Life =     0.093 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.111 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    :  1004
      Log Koc:  3.002 

 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: -4.01 (estimated)

 Volatilization from Water:
    Henry LC:  3.28E-036 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.872E+032  hours   (1.613E+031 days)
    Half-Life from Model Lake : 4.224E+033  hours   (1.76E+032 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       3.4e-012        2.22         1000       
   Water     46.5            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0892          8.1e+003     0          
     Persistence Time: 973 hr

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