ChemSpider 2D Image | dityrosine | C18H20N2O6

dityrosine

  • Molecular FormulaC18H20N2O6
  • Average mass360.361 Da
  • Monoisotopic mass360.132141 Da
  • ChemSpider ID97033

More details:






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

3,3'-(6,6'-Dihydroxy-3,3'-biphenyldiyl)bis(2-aminopropanoic acid) [ACD/IUPAC Name]
3,3'-(6,6'-Dihydroxy-3,3'-biphenyldiyl)bis(2-aminopropansäure) [German] [ACD/IUPAC Name]
3,3'-dityrosine
Acide 3,3'-(6,6'-dihydroxy-3,3'-biphényldiyl)bis(2-aminopropanoïque) [French] [ACD/IUPAC Name]
dityrosine
(1,1'-Biphenyl)-3,3'-dipropanoic acid, α,α'-diamino-6,6'-dihydroxy-
[980-21-2]
2-Amino-3-(3-[5-(2-amino-2-carboxyethyl)-2-hydroxyphenyl]-4-hydroxyphenyl)propanoic acid
2-amino-3-{4-[4-(2-amino-2-carboxyethyl)-2-hydroxyphenyl]-3-hydroxyphenyl}propanoic acid
More...
  • Miscellaneous
    • Chemical Class:

      A biphenyl compound comprising two tyrosine residues linked at carbon-3 of their benzene rings. ChEBI CHEBI:50607

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

Density: 1.5±0.1 g/cm3
Boiling Point: 622.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 97.0±3.0 kJ/mol
Flash Point: 330.5±31.5 °C
Index of Refraction: 1.676
Molar Refractivity: 93.1±0.3 cm3
#H bond acceptors: 8
#H bond donors: 8
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: -0.31
ACD/LogD (pH 5.5): -2.88
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.92
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 167 Å2
Polarizability: 36.9±0.5 10-24cm3
Surface Tension: 79.7±3.0 dyne/cm
Molar Volume: 247.6±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) =  -2.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  646.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  328.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.38E-018  (Modified Grain method)
    Subcooled liquid VP: 2.27E-014 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):  1.653e+004
       log Kow used: -2.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  30717 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 :   2.24E-027  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.404E-022 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.32  (KowWin est)
  Log Kaw used:  -25.038  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.718
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3700
   Biowin2 (Non-Linear Model)     :   0.9875
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1440  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1278  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0340
   Biowin6 (MITI Non-Linear Model):   0.0072
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5778
 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):  3.03E-012 Pa (2.27E-014 mm Hg)
  Log Koa (Koawin est  ): 22.718
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.91E+005 
       Octanol/air (Koa) model:  1.28E+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 = 136.9188 E-12 cm3/molecule-sec
      Half-Life =     0.078 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.937 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    :  1.266E+005
      Log Koc:  5.102 

 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: -2.32 (estimated)

 Volatilization from Water:
    Henry LC:  2.24E-027 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.962E+023  hours   (2.067E+022 days)
    Half-Life from Model Lake : 5.413E+024  hours   (2.255E+023 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       5.66e-012       1.87         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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