ChemSpider 2D Image | (betaR)-beta,3-Dihydroxy-N-methyl-L-tyrosine | C10H13NO5

(βR)-β,3-Dihydroxy-N-methyl-L-tyrosine

  • Molecular FormulaC10H13NO5
  • Average mass227.214 Da
  • Monoisotopic mass227.079376 Da
  • ChemSpider ID111227

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(βR)-β,3-Dihydroxy-N-methyl-L-tyrosin [German] [ACD/IUPAC Name]
(βR)-β,3-Dihydroxy-N-methyl-L-tyrosine [ACD/IUPAC Name]
(βR)-β,3-Dihydroxy-N-méthyl-L-tyrosine [French] [ACD/IUPAC Name]
L-Tyrosine, β,3-dihydroxy-N-methyl-, (βR)- [ACD/Index Name]
(2S,3R)-3-(3,4-DIHYDROXYPHENYL)-3-HYDROXY-2-(METHYLAMINO)PROPANOIC ACID
3-(3,4-dihydroxyphenyl)-N-methylserine
3-Adca
92843-37-3 [RN]
Adrenaline carboxylic acid

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

Density: 1.5±0.1 g/cm3
Boiling Point: 526.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.3±3.0 kJ/mol
Flash Point: 272.1±30.1 °C
Index of Refraction: 1.639
Molar Refractivity: 55.5±0.3 cm3
#H bond acceptors: 6
#H bond donors: 5
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: -0.70
ACD/LogD (pH 5.5): -3.20
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.23
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 110 Å2
Polarizability: 22.0±0.5 10-24cm3
Surface Tension: 76.5±3.0 dyne/cm
Molar Volume: 154.2±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):  454.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  300.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.81E-012  (Modified Grain method)
    Subcooled liquid VP: 4.5E-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):  9.696e+004
       log Kow used: -2.32 (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:
       Aliphatic Amines-acid
       Phenols-acid
       Benzyl Alcohols-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.05E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.175E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.32  (KowWin est)
  Log Kaw used:  -20.367  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.047
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2562
   Biowin2 (Non-Linear Model)     :   0.9887
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3588  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.1576  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5048
   Biowin6 (MITI Non-Linear Model):   0.3407
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9957
 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):  6E-007 Pa (4.5E-009 mm Hg)
  Log Koa (Koawin est  ): 18.047
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5 
       Octanol/air (Koa) model:  2.74E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 144.6330 E-12 cm3/molecule-sec
      Half-Life =     0.074 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.887 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  11.9
      Log Koc:  1.076 

 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:  1.05E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.405E+018  hours   (3.502E+017 days)
    Half-Life from Model Lake : 9.169E+019  hours   (3.821E+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       1.66e-012       1.77         1000       
   Water     34.5            208          1000       
   Soil      65.5            416          1000       
   Sediment  0.0596          1.87e+003    0          
     Persistence Time: 387 hr

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