ChemSpider 2D Image | N-CARBOMETHOXY-L-TYROSINE | C11H13NO5

N-CARBOMETHOXY-L-TYROSINE

  • Molecular FormulaC11H13NO5
  • Average mass239.225 Da
  • Monoisotopic mass239.079376 Da
  • ChemSpider ID10469076

More details:

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

N-(Methoxycarbonyl)tyrosin [German] [ACD/IUPAC Name]
N-(Methoxycarbonyl)tyrosine [ACD/IUPAC Name]
N-(Méthoxycarbonyl)tyrosine [French] [ACD/IUPAC Name]
N-CARBOMETHOXY-L-TYROSINE
Tyrosine, N-(methoxycarbonyl)- [ACD/Index Name]
3-(4-HYDROXYPHENYL)-2-[(METHOXYCARBONYL)AMINO]PROPANOIC ACID
338386-45-1 [RN]
N-CARBOXYMETHYL-DL-TYROSINE

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

YLZ157AI2P [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 480.7±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.5±3.0 kJ/mol
Flash Point: 244.5±27.3 °C
Index of Refraction: 1.573
Molar Refractivity: 58.5±0.3 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.00
ACD/LogD (pH 5.5): -1.74
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.94
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 96 Å2
Polarizability: 23.2±0.5 10-24cm3
Surface Tension: 58.1±3.0 dyne/cm
Molar Volume: 177.5±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) =  0.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  391.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  155.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.39E-007  (Modified Grain method)
    Subcooled liquid VP: 3.01E-006 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):  4.763e+004
       log Kow used: 0.86 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  604 mg/L (25 deg C)
        Exper. Ref:  BEILSTEIN

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.1435e+005 mg/L
    Wat Sol (Exper. database match) =  604.00
       Exper. Ref:  BEILSTEIN

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters-acid
       Phenols-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.44E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.186E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.86  (KowWin est)
  Log Kaw used:  -14.230  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.090
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9564
   Biowin2 (Non-Linear Model)     :   0.9399
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9699  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0529  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1293
   Biowin6 (MITI Non-Linear Model):   0.1127
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3546
 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):  0.000401 Pa (3.01E-006 mm Hg)
  Log Koa (Koawin est  ): 15.090
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00748 
       Octanol/air (Koa) model:  302 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.213 
       Mackay model           :  0.374 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  59.1872 E-12 cm3/molecule-sec
      Half-Life =     0.181 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.169 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.293 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  97.66
      Log Koc:  1.990 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.928E-006  L/mol-sec
  Kb Half-Life at pH 8:    4456.481  years  
  Kb Half-Life at pH 7: 4.456E+004  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.86 (estimated)

 Volatilization from Water:
    Henry LC:  1.44E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.289E+012  hours   (2.62E+011 days)
    Half-Life from Model Lake :  6.86E+013  hours   (2.858E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       4.34e-009       4.34         1000       
   Water     35.6            360          1000       
   Soil      64.3            720          1000       
   Sediment  0.0696          3.24e+003    0          
     Persistence Time: 602 hr

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