ChemSpider 2D Image | 2-Fluoro-5-hydroxy-alpha-methyl-L-tyrosine | C10H12FNO4

2-Fluoro-5-hydroxy-α-methyl-L-tyrosine

  • Molecular FormulaC10H12FNO4
  • Average mass229.205 Da
  • Monoisotopic mass229.075043 Da
  • ChemSpider ID133453

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

2-Fluor-5-hydroxy-α-methyl-L-tyrosin [German] [ACD/IUPAC Name]
2-Fluoro-5-hydroxy-α-methyl-L-tyrosine [ACD/IUPAC Name]
2-Fluoro-5-hydroxy-α-méthyl-L-tyrosine [French] [ACD/IUPAC Name]
L-Tyrosine, 2-fluoro-5-hydroxy-α-methyl- [ACD/Index Name]
(2S)-2-AMINO-3-(2-FLUORO-4,5-DIHYDROXYPHENYL)-2-METHYLPROPANOIC ACID
3-(2-fluoro-4,5-dihydroxyphenyl)-2-methylalanine
6482-05-9 [RN]
Fmedopa

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

Density: 1.5±0.1 g/cm3
Boiling Point: 457.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.6±3.0 kJ/mol
Flash Point: 230.3±28.7 °C
Index of Refraction: 1.614
Molar Refractivity: 53.9±0.3 cm3
#H bond acceptors: 5
#H bond donors: 5
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 0.81
ACD/LogD (pH 5.5): -1.79
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.84
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 104 Å2
Polarizability: 21.4±0.5 10-24cm3
Surface Tension: 69.4±3.0 dyne/cm
Molar Volume: 154.7±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) =  -1.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  423.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  295.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.17E-011  (Modified Grain method)
    Subcooled liquid VP: 9.51E-008 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):  2.263e+004
       log Kow used: -1.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.5552e+005 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 :   2.02E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.222E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.59  (KowWin est)
  Log Kaw used:  -16.083  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.493
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1573
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5005  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8168  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4193
   Biowin6 (MITI Non-Linear Model):   0.0033
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6351
 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):  1.27E-005 Pa (9.51E-008 mm Hg)
  Log Koa (Koawin est  ): 14.493
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.237 
       Octanol/air (Koa) model:  76.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.895 
       Mackay model           :  0.95 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  58.1300 E-12 cm3/molecule-sec
      Half-Life =     0.184 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.208 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.923 (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: -1.59 (estimated)

 Volatilization from Water:
    Henry LC:  2.02E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.388E+014  hours   (1.828E+013 days)
    Half-Life from Model Lake : 4.787E+015  hours   (1.995E+014 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       6.12e-010       4.42         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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