ChemSpider 2D Image | N-Acetyl-L-phenylalanine | C11H13NO3

N-Acetyl-L-phenylalanine

  • Molecular FormulaC11H13NO3
  • Average mass207.226 Da
  • Monoisotopic mass207.089539 Da
  • ChemSpider ID67404

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

N-Acetyl-L-phenylalanine [ACD/IUPAC Name]
(2S)-2-(acetylamino)-3-phenylpropanoic acid
(2S)-2-acetamido-3-phenylpropanoic acid
(E)-N-(1-Hydroxyethyliden)-L-phenylalanin [German] [ACD/IUPAC Name]
(E)-N-(1-Hydroxyethylidene)-L-phenylalanine [ACD/IUPAC Name]
(E)-N-(1-Hydroxyéthylidène)-L-phénylalanine [French] [ACD/IUPAC Name]
217-959-8 [EINECS]
220-793-9 [EINECS]
2901-75-9 [RN]
Acetyl-L-Phenylalanine
More...

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

NP5BT39467 [DBID]
857459_ALDRICH [DBID]
C03519 [DBID]
CCRIS 4693 [DBID]
CDS1_000103 [DBID]
CHEBI:16259 [DBID]
DivK1c_001143 [DBID]
Maybridge1_002391 [DBID]
MFCD00063157 [DBID]
NSC 45699 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 453.9±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.2±3.0 kJ/mol
Flash Point: 228.3±26.8 °C
Index of Refraction: 1.548
Molar Refractivity: 54.8±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.78
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): -3.65
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 66 Å2
Polarizability: 21.7±0.5 10-24cm3
Surface Tension: 48.4±3.0 dyne/cm
Molar Volume: 172.7±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) =  1.10
    Log Kow (Exper. database match) =  0.93
       Exper. Ref:  Green,PG et al. (1991)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  404.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  163.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.99E-007  (Modified Grain method)
    MP  (exp database):  171-173 deg C
    Subcooled liquid VP: 6.43E-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):  6450
       log Kow used: 0.93 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0801e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.91E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.413E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.93  (exp database)
  Log Kaw used:  -10.796  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.726
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1145
   Biowin2 (Non-Linear Model)     :   0.9969
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9988  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0761  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3386
   Biowin6 (MITI Non-Linear Model):   0.2610
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1712
 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):  0.000857 Pa (6.43E-006 mm Hg)
  Log Koa (Koawin est  ): 11.726
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0035 
       Octanol/air (Koa) model:  0.131 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.112 
       Mackay model           :  0.219 
       Octanol/air (Koa) model:  0.913 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.4535 E-12 cm3/molecule-sec
      Half-Life =     0.550 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.598 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.165 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  51.04
      Log Koc:  1.708 

 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: 0.93 (expkow database)

 Volatilization from Water:
    Henry LC:  3.91E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.156E+009  hours   (8.982E+007 days)
    Half-Life from Model Lake : 2.352E+010  hours   (9.798E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       1.05e-005       13.2         1000       
   Water     35.1            360          1000       
   Soil      64.8            720          1000       
   Sediment  0.0695          3.24e+003    0          
     Persistence Time: 606 hr

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