ChemSpider 2D Image | 2-(2-Amino-3-carboxypropanoyl)-3-(2-amino-3-hydroxybutanoyl)tyrosine | C17H23N3O8

2-(2-Amino-3-carboxypropanoyl)-3-(2-amino-3-hydroxybutanoyl)tyrosine

  • Molecular FormulaC17H23N3O8
  • Average mass397.380 Da
  • Monoisotopic mass397.148529 Da
  • ChemSpider ID4590744

More details:

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

2-(2-Amino-3-carboxypropanoyl)-3-(2-amino-3-hydroxybutanoyl)tyrosin [German] [ACD/IUPAC Name]
2-(2-Amino-3-carboxypropanoyl)-3-(2-amino-3-hydroxybutanoyl)tyrosine [ACD/IUPAC Name]
2-(2-Amino-3-carboxypropanoyl)-3-(2-amino-3-hydroxybutanoyl)tyrosine [French] [ACD/IUPAC Name]
Tyrosine, 2-(2-amino-3-carboxy-1-oxopropyl)-3-(2-amino-3-hydroxy-1-oxobutyl)- [ACD/Index Name]
115053-54-8 [RN]
3-AMINO-4-[6-(2-AMINO-2-CARBOXYETHYL)-2-(2-AMINO-3-HYDROXYBUTANOYL)-3-HYDROXYPHENYL]-4-OXOBUTANOIC ACID
Spa-S-646
Threonyl-aspartyl-tyrosine

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

Density: 1.5±0.1 g/cm3
Boiling Point: 809.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization: 123.4±3.0 kJ/mol
Flash Point: 443.4±34.3 °C
Index of Refraction: 1.643
Molar Refractivity: 96.0±0.3 cm3
#H bond acceptors: 11
#H bond donors: 10
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 2
ACD/LogP: -0.91
ACD/LogD (pH 5.5): -4.33
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.97
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 227 Å2
Polarizability: 38.1±0.5 10-24cm3
Surface Tension: 84.5±3.0 dyne/cm
Molar Volume: 265.6±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) =  -3.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  673.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  332.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.21E-019  (Modified Grain method)
    Subcooled liquid VP: 6.7E-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):  1.194e+005
       log Kow used: -3.59 (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 :   1.40E-031  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.678E-025 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -3.59  (KowWin est)
  Log Kaw used:  -29.242  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  25.652
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.5081
   Biowin2 (Non-Linear Model)     :   0.9754
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2201  (weeks       )
   Biowin4 (Primary Survey Model) :   4.2316  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2608
   Biowin6 (MITI Non-Linear Model):   0.0147
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1416
 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):  8.93E-014 Pa (6.7E-016 mm Hg)
  Log Koa (Koawin est  ): 25.652
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.36E+007 
       Octanol/air (Koa) model:  1.1E+013 
   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 = 160.3816 E-12 cm3/molecule-sec
      Half-Life =     0.067 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.800 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    :  21.49
      Log Koc:  1.332 

 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: -3.59 (estimated)

 Volatilization from Water:
    Henry LC:  1.4E-031 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.337E+027  hours   (3.474E+026 days)
    Half-Life from Model Lake : 9.095E+028  hours   (3.789E+027 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       1.23e-014       1.6          1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

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