ChemSpider 2D Image | Ac-Phe-OMe | C12H15NO3

Ac-Phe-OMe

  • Molecular FormulaC12H15NO3
  • Average mass221.252 Da
  • Monoisotopic mass221.105194 Da
  • ChemSpider ID88281

More details:

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

62436-70-8 [RN]
Ac-Phe-OMe
METHYL N-ACETYL-DL-PHENYLALANINATE
Methyl N-acetyl-D-phenylalaninate [ACD/IUPAC Name]
Methyl N-acetylphenylalaninate [ACD/IUPAC Name]
Methyl-N-acetylphenylalaninat [German] [ACD/IUPAC Name]
N-Acétylphénylalaninate de méthyle [French] [ACD/IUPAC Name]
Phenylalanine, N-acetyl-, methyl ester [ACD/Index Name]
Q85F0D40UT
UNII:Q85F0D40UT
More...

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

5OI4S8B842 [DBID]
AB-131/40897220 [DBID]
JQT1M79F3N [DBID]
Maybridge3_005305 [DBID]
NSC43116 [DBID]
  • Gas Chromatography

    • Retention Index (Kovats):

      1794 (estimated with error: 89) NIST Spectra mainlib_186882, replib_10409, replib_332876

    • Retention Index (Linear):

      1714.6 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: Multi-step temperature program; T(initial)=60C; T(final)=270C; CAS no: 3618960; Active phase: VF-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Tret'yakov, K.V., Retention Data. NIST Mass Spectrometry Data Center., 2007.) NIST Spectra nist ri

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

Density: 1.1±0.1 g/cm3
Boiling Point: 391.0±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.1±3.0 kJ/mol
Flash Point: 190.3±24.6 °C
Index of Refraction: 1.515
Molar Refractivity: 59.7±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.08
ACD/LogD (pH 5.5): 1.17
ACD/BCF (pH 5.5): 4.58
ACD/KOC (pH 5.5): 103.44
ACD/LogD (pH 7.4): 1.17
ACD/BCF (pH 7.4): 4.58
ACD/KOC (pH 7.4): 103.44
Polar Surface Area: 55 Å2
Polarizability: 23.7±0.5 10-24cm3
Surface Tension: 40.0±3.0 dyne/cm
Molar Volume: 198.1±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) =  1.47
    Log Kow (Exper. database match) =  0.92
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  371.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  132.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.4E-006  (Modified Grain method)
    Subcooled liquid VP: 4.05E-005 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):  5552
       log Kow used: 0.92 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13664 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.25E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.783E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.92  (exp database)
  Log Kaw used:  -8.292  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.212
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2093
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7434  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8993  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4598
   Biowin6 (MITI Non-Linear Model):   0.4714
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2657
 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):  0.0054 Pa (4.05E-005 mm Hg)
  Log Koa (Koawin est  ): 9.212
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000556 
       Octanol/air (Koa) model:  0.0004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0197 
       Mackay model           :  0.0426 
       Octanol/air (Koa) model:  0.031 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.8463 E-12 cm3/molecule-sec
      Half-Life =     0.720 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.645 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0311 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  273.1
      Log Koc:  2.436 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.628E-002  L/mol-sec
  Kb Half-Life at pH 8:     173.333  days   
  Kb Half-Life at pH 7:       4.746  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.92 (expkow database)

 Volatilization from Water:
    Henry LC:  1.25E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.967E+006  hours   (2.903E+005 days)
    Half-Life from Model Lake : 7.601E+007  hours   (3.167E+006 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       0.00167         17.3         1000       
   Water     41.5            900          1000       
   Soil      58.4            1.8e+003     1000       
   Sediment  0.0862          8.1e+003     0          
     Persistence Time: 1.04e+003 hr

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