ChemSpider 2D Image | AC-TYR-TYR-OH | C20H22N2O6

AC-TYR-TYR-OH

  • Molecular FormulaC20H22N2O6
  • Average mass386.398 Da
  • Monoisotopic mass386.147797 Da
  • ChemSpider ID5382823

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

7720-37-8 [RN]
AC-TYR-TYR-OH
L-Tyrosine, N-acetyl-L-tyrosyl- [ACD/Index Name]
N-Acetyl-L-tyrosyl-L-tyrosin [German] [ACD/IUPAC Name]
N-Acetyl-L-tyrosyl-L-tyrosine [ACD/IUPAC Name]
N-Acétyl-L-tyrosyl-L-tyrosine [French] [ACD/IUPAC Name]
(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
Ac-L-Tyr-L-Tyr
N-acetyl-tyrosyl-tyrosine

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 811.7±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±3.0 mmHg at 25°C
    Enthalpy of Vaporization: 123.7±3.0 kJ/mol
    Flash Point: 444.7±34.3 °C
    Index of Refraction: 1.621
    Molar Refractivity: 100.6±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 5
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 1
    ACD/LogP: 1.30
    ACD/LogD (pH 5.5): -1.37
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -2.51
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 136 Å2
    Polarizability: 39.9±0.5 10-24cm3
    Surface Tension: 63.4±3.0 dyne/cm
    Molar Volume: 286.1±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) =  1.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  682.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  297.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.63E-018  (Modified Grain method)
    Subcooled liquid VP: 1.8E-015 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):  833.7
       log Kow used: 1.44 (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:
       Phenols-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.78E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.941E-022 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.44  (KowWin est)
  Log Kaw used:  -21.709  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.149
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3975
   Biowin2 (Non-Linear Model)     :   0.9985
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5645  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.0290  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0211
   Biowin6 (MITI Non-Linear Model):   0.0146
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3697
 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):  2.4E-013 Pa (1.8E-015 mm Hg)
  Log Koa (Koawin est  ): 23.149
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.25E+007 
       Octanol/air (Koa) model:  3.46E+010 
   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 = 112.5749 E-12 cm3/molecule-sec
      Half-Life =     0.095 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.140 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    :  1.1E+004
      Log Koc:  4.041 

 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: 1.44 (estimated)

 Volatilization from Water:
    Henry LC:  4.78E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.408E+020  hours   (1.003E+019 days)
    Half-Life from Model Lake : 2.627E+021  hours   (1.094E+020 days)

 Removal In Wastewater Treatment:
    Total removal:               1.96  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.86  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       6.17e-008       2.28         1000       
   Water     34              900          1000       
   Soil      65.9            1.8e+003     1000       
   Sediment  0.0833          8.1e+003     0          
     Persistence Time: 1.17e+003 hr

    Click to predict properties on the Chemicalize site


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