ChemSpider 2D Image | 3-Acetoxy-N,O-diacetyl-alpha-methyltyrosine | C16H19NO7

3-Acetoxy-N,O-diacetyl-α-methyltyrosine

  • Molecular FormulaC16H19NO7
  • Average mass337.325 Da
  • Monoisotopic mass337.116150 Da
  • ChemSpider ID503977

More details:

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

3-Acetoxy-N,O-diacetyl-α-methyltyrosin [German] [ACD/IUPAC Name]
3-Acetoxy-N,O-diacetyl-α-methyltyrosine [ACD/IUPAC Name]
3-Acétoxy-N,O-diacétyl-α-méthyltyrosine [French] [ACD/IUPAC Name]
Tyrosine, N,O-diacetyl-3-(acetyloxy)-α-methyl- [ACD/Index Name]
2-acetamido-3-(3,4-diacetoxyphenyl)-2-methylpropanoic acid
2-acetamido-3-(3,4-diacetyloxyphenyl)-2-methylpropanoic acid
976-34-1 [RN]
AC1LBBHT
AGN-PC-0JT830
AKOS004902512
More...

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

Density: 1.3±0.1 g/cm3
Boiling Point: 547.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 87.0±3.0 kJ/mol
Flash Point: 285.1±30.1 °C
Index of Refraction: 1.534
Molar Refractivity: 82.2±0.3 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: -0.55
ACD/LogD (pH 5.5): -2.18
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.33
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 119 Å2
Polarizability: 32.6±0.5 10-24cm3
Surface Tension: 48.2±3.0 dyne/cm
Molar Volume: 264.1±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) =  1.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  493.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  209.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.38E-010  (Modified Grain method)
    Subcooled liquid VP: 3.99E-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):  443.8
       log Kow used: 1.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  94565 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.50E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.381E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.43  (KowWin est)
  Log Kaw used:  -14.513  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.943
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0889
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7576  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1880  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7421
   Biowin6 (MITI Non-Linear Model):   0.6017
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2619
 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):  5.32E-006 Pa (3.99E-008 mm Hg)
  Log Koa (Koawin est  ): 15.943
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.564 
       Octanol/air (Koa) model:  2.15E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.953 
       Mackay model           :  0.978 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.1927 E-12 cm3/molecule-sec
      Half-Life =     0.956 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.467 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.966 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  15.28
      Log Koc:  1.184 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.823E+000  L/mol-sec
  Kb Half-Life at pH 8:       4.401  days   
  Kb Half-Life at pH 7:      44.011  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 1.43 (estimated)

 Volatilization from Water:
    Henry LC:  7.5E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.434E+013  hours   (5.974E+011 days)
    Half-Life from Model Lake : 1.564E+014  hours   (6.517E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.95  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.86  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       5.03e-008       22.9         1000       
   Water     30              360          1000       
   Soil      69.9            720          1000       
   Sediment  0.0689          3.24e+003    0          
     Persistence Time: 645 hr

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