ChemSpider 2D Image | N-Benzoyl-L-tyrosine | C16H15NO4

N-Benzoyl-L-tyrosine

  • Molecular FormulaC16H15NO4
  • Average mass285.295 Da
  • Monoisotopic mass285.100098 Da
  • ChemSpider ID133113
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

2566-23-6 [RN]
L-Tyrosine, N-benzoyl- [ACD/Index Name]
N-benzoyl-L-tyrosil-DI-N-Propylamide
N-Benzoyl-L-tyrosin [German] [ACD/IUPAC Name]
N-Benzoyl-L-tyrosine [ACD/IUPAC Name]
N-Benzoyl-L-tyrosine [French] [ACD/IUPAC Name]
(2S)-2-benzamido-3-(4-hydroxyphenyl)propanoic acid
(2S)-3-(4-HYDROXYPHENYL)-2-(PHENYLFORMAMIDO)PROPANOIC ACID
(S)-2-Benzamido-3-(4-hydroxyphenyl)propanoic acid
(S)-2-Benzoylamino-3-(4-hydroxy-phenyl)-propionic acid
More...

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 598.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 93.7±3.0 kJ/mol
Flash Point: 315.6±28.7 °C
Index of Refraction: 1.628
Molar Refractivity: 77.0±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.61
ACD/LogD (pH 5.5): -0.52
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.17
ACD/LogD (pH 7.4): -1.88
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 87 Å2
Polarizability: 30.5±0.5 10-24cm3
Surface Tension: 61.0±3.0 dyne/cm
Molar Volume: 216.9±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) =  2.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  511.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  218.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.45E-011  (Modified Grain method)
    Subcooled liquid VP: 1.67E-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):  907.6
       log Kow used: 2.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14997 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.04E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.997E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.10  (KowWin est)
  Log Kaw used:  -15.483  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.583
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1931
   Biowin2 (Non-Linear Model)     :   0.9962
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8826  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0032  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2030
   Biowin6 (MITI Non-Linear Model):   0.0875
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3926
 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):  2.23E-007 Pa (1.67E-009 mm Hg)
  Log Koa (Koawin est  ): 17.583
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  13.5 
       Octanol/air (Koa) model:  9.4E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  57.0270 E-12 cm3/molecule-sec
      Half-Life =     0.188 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.251 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  787.6
      Log Koc:  2.896 

 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: 2.10 (estimated)

 Volatilization from Water:
    Henry LC:  8.04E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.23E+014  hours   (5.125E+012 days)
    Half-Life from Model Lake : 1.342E+015  hours   (5.591E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.35  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.25  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       1.16e-007       4.5          1000       
   Water     21.7            360          1000       
   Soil      78.2            720          1000       
   Sediment  0.086           3.24e+003    0          
     Persistence Time: 720 hr




                    

Click to predict properties on the Chemicalize site






Advertisement