ChemSpider 2D Image | L-Tyrosyl-L-prolylglycylglycine | C18H24N4O6

L-Tyrosyl-L-prolylglycylglycine

  • Molecular FormulaC18H24N4O6
  • Average mass392.406 Da
  • Monoisotopic mass392.169586 Da
  • ChemSpider ID119011

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

Glycine, L-tyrosyl-L-prolylglycyl- [ACD/Index Name]
L-Tyrosyl-L-prolylglycylglycin [German] [ACD/IUPAC Name]
L-Tyrosyl-L-prolylglycylglycine [ACD/IUPAC Name]
L-Tyrosyl-L-prolylglycylglycine [French] [ACD/IUPAC Name]
(2-{[(2S)-1-[(2S)-2-AMINO-3-(4-HYDROXYPHENYL)PROPANOYL]PYRROLIDIN-2-YL]FORMAMIDO}ACETAMIDO)ACETIC ACID
85563-30-0 [RN]
N-[N-(1-L-Tyrosyl-L-prolyl)glycyl]-glycine
tyrosyl-prolyl-glycyl-glycine
Tyr-pro-gly-gly

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

Density: 1.4±0.1 g/cm3
Boiling Point: 851.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 129.6±3.0 kJ/mol
Flash Point: 468.7±34.3 °C
Index of Refraction: 1.612
Molar Refractivity: 97.6±0.3 cm3
#H bond acceptors: 10
#H bond donors: 6
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: -0.62
ACD/LogD (pH 5.5): -3.42
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.51
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 162 Å2
Polarizability: 38.7±0.5 10-24cm3
Surface Tension: 71.4±3.0 dyne/cm
Molar Volume: 280.9±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) =  -1.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  739.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  341.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.32E-019  (Modified Grain method)
    Subcooled liquid VP: 5.33E-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):  2.181e+004
       log Kow used: -1.80 (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
       Phenols-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.98E-027  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.125E-024 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.80  (KowWin est)
  Log Kaw used:  -24.389  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.589
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.5882
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5399  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.2979  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3002
   Biowin6 (MITI Non-Linear Model):   0.0426
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3607
 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):  7.11E-014 Pa (5.33E-016 mm Hg)
  Log Koa (Koawin est  ): 22.589
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.22E+007 
       Octanol/air (Koa) model:  9.53E+009 
   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 = 125.7760 E-12 cm3/molecule-sec
      Half-Life =     0.085 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.020 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  4860
      Log Koc:  3.687 

 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: -1.80 (estimated)

 Volatilization from Water:
    Henry LC:  9.98E-027 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.162E+023  hours   (4.842E+021 days)
    Half-Life from Model Lake : 1.268E+024  hours   (5.282E+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       6.99e-010       2.04         1000       
   Water     46.4            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 973 hr

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