ChemSpider 2D Image | 2,5-Dihydroxy-alpha-methyltyrosine | C10H13NO5

2,5-Dihydroxy-α-methyltyrosine

  • Molecular FormulaC10H13NO5
  • Average mass227.214 Da
  • Monoisotopic mass227.079376 Da
  • ChemSpider ID43357

More details:

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

2,5-Dihydroxy-α-methyltyrosin [German] [ACD/IUPAC Name]
2,5-Dihydroxy-α-methyltyrosine [ACD/IUPAC Name]
2,5-Dihydroxy-α-méthyltyrosine [French] [ACD/IUPAC Name]
Tyrosine, 2,5-dihydroxy-α-methyl- [ACD/Index Name]
2-AMINO-2-METHYL-3-(2,4,5-TRIHYDROXYPHENYL)PROPANOIC ACID
2-Amino-2-methyl-3-(2,4,5-trihydroxy-phenyl)-propionic acid ((RS)-6-OH-α-MD)
2-methyl-3-(2,4,5-trihydroxyphenyl)alanine
65520-36-7 [RN]
Alanine, 2-methyl-3-(3,4,6-trihydroxyphenyl)-, DL-
Alanine, 3-(3,4,6-trihydroxyphenyl)-2-methyl-, DL-
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.5±0.1 g/cm3
Boiling Point: 502.6±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.3±3.0 kJ/mol
Flash Point: 257.8±26.8 °C
Index of Refraction: 1.672
Molar Refractivity: 55.8±0.3 cm3
#H bond acceptors: 6
#H bond donors: 6
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: -0.70
ACD/LogD (pH 5.5): -2.93
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.96
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 124 Å2
Polarizability: 22.1±0.5 10-24cm3
Surface Tension: 86.7±3.0 dyne/cm
Molar Volume: 148.9±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) =  -2.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  460.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  301.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.55E-012  (Modified Grain method)
    Subcooled liquid VP: 7.97E-009 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):  8.843e+004
       log Kow used: -2.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.823e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines-acid
       Phenols-acid
       Quinone/Hydroquinone-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.80E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.214E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.27  (KowWin est)
  Log Kaw used:  -20.133  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.863
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0841
   Biowin2 (Non-Linear Model)     :   0.9575
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9683  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8459  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4721
   Biowin6 (MITI Non-Linear Model):   0.2343
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7159
 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):  1.06E-006 Pa (7.97E-009 mm Hg)
  Log Koa (Koawin est  ): 17.863
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.82 
       Octanol/air (Koa) model:  1.79E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.99 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 223.2561 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.575 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  394.5
      Log Koc:  2.596 

 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: -2.27 (estimated)

 Volatilization from Water:
    Henry LC:  1.8E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.903E+018  hours   (2.043E+017 days)
    Half-Life from Model Lake : 5.349E+019  hours   (2.229E+018 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       1.08e-012       1.15         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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