ChemSpider 2D Image | MFCD00063038 | C11H13NO4

MFCD00063038

  • Molecular FormulaC11H13NO4
  • Average mass223.225 Da
  • Monoisotopic mass223.084457 Da
  • ChemSpider ID80508

More details:

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

2-(acetylamino)-3-(4-hydroxyphenyl)propanoic acid
2-(Acetylamino)-3-(4-hydroxyphenyl)propansäure [German]
2901-77-1 [RN]
2-Acetamido-3-(4-hydroxyphenyl)propanoic acid
2-Acetamido-3-(4-hydroxyphenyl)propansäure [German]
acide 2-(acétylamino)-3-(4-hydroxyphényl)propanoïque [French]
Acide 2-acétamido-3-(4-hydroxyphényl)propanoïque [French]
MFCD00063038
N-acetyl-4-hydroxyphenylalanine|N-ACETYL-DL-TYROSINE
N-acetyl-DL-tyrosine
More...

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

DA8G610ZO5 [DBID]
MFCD00037190 [DBID]
NCI60_000201 [DBID]
NSC10853 [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: 531.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.9±3.0 kJ/mol
Flash Point: 275.1±28.7 °C
Index of Refraction: 1.577
Molar Refractivity: 56.7±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.04
ACD/LogD (pH 5.5): -2.29
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.50
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 87 Å2
Polarizability: 22.5±0.5 10-24cm3
Surface Tension: 57.1±3.0 dyne/cm
Molar Volume: 171.1±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) =  0.62
    Log Kow (Exper. database match) =  1.32
       Exper. Ref:  Huang,CH et al. (1985)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  439.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  184.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.41E-009  (Modified Grain method)
    Subcooled liquid VP: 1.57E-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):  9383
       log Kow used: 1.32 (expkow database)
       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:
       Phenols-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.06E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.067E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.32  (exp database)
  Log Kaw used:  -14.780  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.100
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0946
   Biowin2 (Non-Linear Model)     :   0.9906
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9978  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0878  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3470
   Biowin6 (MITI Non-Linear Model):   0.2434
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2132
 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):  2.09E-005 Pa (1.57E-007 mm Hg)
  Log Koa (Koawin est  ): 16.100
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.143 
       Octanol/air (Koa) model:  3.09E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.838 
       Mackay model           :  0.92 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  55.3516 E-12 cm3/molecule-sec
      Half-Life =     0.193 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.319 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.879 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  82.67
      Log Koc:  1.917 

 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: 1.32 (expkow database)

 Volatilization from Water:
    Henry LC:  4.06E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.155E+013  hours   (8.977E+011 days)
    Half-Life from Model Lake :  2.35E+014  hours   (9.794E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.93  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  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       7e-009          4.64         1000       
   Water     31.4            360          1000       
   Soil      68.6            720          1000       
   Sediment  0.0687          3.24e+003    0          
     Persistence Time: 634 hr

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