ChemSpider 2D Image | 3,4,5-trimethoxyphenylalanine | C12H17NO5

3,4,5-trimethoxyphenylalanine

  • Molecular FormulaC12H17NO5
  • Average mass255.267 Da
  • Monoisotopic mass255.110672 Da
  • ChemSpider ID11345055

More details:






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

18111-22-3 [RN]
2-AMINO-3-(3,4,5-TRIMETHOXY-PHENYL)-PROPIONIC ACID
3,4,5-trimethoxyphenylalanine
3,5-Dimethoxy-O-methyltyrosin [German] [ACD/IUPAC Name]
3,5-Dimethoxy-O-methyltyrosine [ACD/IUPAC Name]
3,5-Diméthoxy-O-méthyltyrosine [French] [ACD/IUPAC Name]
Tyrosine, 3,5-dimethoxy-O-methyl- [ACD/Index Name]
18652-97-6 [RN]
2-amino-3-(3,4,5-trimethoxyphenyl)propanoic acid
3,4,5-Trimethoxy-DL-phenylalanine
More...

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 401.8±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 68.8±3.0 kJ/mol
    Flash Point: 196.8±28.7 °C
    Index of Refraction: 1.538
    Molar Refractivity: 65.5±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 3
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 0.55
    ACD/LogD (pH 5.5): -2.06
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -2.09
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 91 Å2
    Polarizability: 26.0±0.5 10-24cm3
    Surface Tension: 44.8±3.0 dyne/cm
    Molar Volume: 209.4±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) =  -1.77
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  463.53  (Adapted Stein & Brown method)
        Melting Pt (deg C):  301.63  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.84E-010  (Modified Grain method)
        Subcooled liquid VP: 2.26E-007 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):  6131
           log Kow used: -1.77 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  487.34 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Aliphatic Amines-acid
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   2.49E-014  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.008E-014 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  -1.77  (KowWin est)
      Log Kaw used:  -11.992  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  10.222
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.3029
       Biowin2 (Non-Linear Model)     :   0.9998
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.7749  (weeks       )
       Biowin4 (Primary Survey Model) :   4.0711  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.6641
       Biowin6 (MITI Non-Linear Model):   0.5121
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  1.0170
     Ready Biodegradability Prediction:   YES
    
    Hydrocarbon Biodegradation (BioHCwin v1.01):
        Structure incompatible with current estimation method!
    
     Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
      Vapor pressure (liquid/subcooled):  3.01E-005 Pa (2.26E-007 mm Hg)
      Log Koa (Koawin est  ): 10.222
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.0996 
           Octanol/air (Koa) model:  0.00409 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.782 
           Mackay model           :  0.888 
           Octanol/air (Koa) model:  0.247 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 241.8014 E-12 cm3/molecule-sec
          Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.531 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.835 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  99.11
          Log Koc:  1.996 
    
     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: -1.77 (estimated)
    
     Volatilization from Water:
        Henry LC:  2.49E-014 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 3.757E+010  hours   (1.565E+009 days)
        Half-Life from Model Lake : 4.098E+011  hours   (1.708E+010 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       5.86e-006       1.06         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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