ChemSpider 2D Image | MFCD00044582 | C10H13NO2

MFCD00044582

  • Molecular FormulaC10H13NO2
  • Average mass179.216 Da
  • Monoisotopic mass179.094635 Da
  • ChemSpider ID68254

More details:






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

15028-44-1 [RN]
2-Amino-3-phenyl-propionic acid methyl ester
DL-Phenylalanine, methyl ester
Methyl 2-amino-3-phenylpropanoate
Methyl phenylalaninate [ACD/IUPAC Name]
Methylphenylalaninat [German] [ACD/IUPAC Name]
MFCD00044582
Phénylalaninate de méthyle [French] [ACD/IUPAC Name]
Phenylalanine, methyl ester [ACD/Index Name]
(R)-Methyl 2-amino-3-phenylpropanoate
More...

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

10AT497I17 [DBID]
MFCD00066113 [DBID]
NSC194642 [DBID]
NSC522409 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 264.2±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 50.2±3.0 kJ/mol
Flash Point: 126.0±19.3 °C
Index of Refraction: 1.531
Molar Refractivity: 50.3±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.26
ACD/LogD (pH 5.5): -0.58
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.08
ACD/LogD (pH 7.4): 0.85
ACD/BCF (pH 7.4): 2.37
ACD/KOC (pH 7.4): 57.08
Polar Surface Area: 52 Å2
Polarizability: 20.0±0.5 10-24cm3
Surface Tension: 42.1±3.0 dyne/cm
Molar Volume: 162.8±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) =  1.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  269.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  55.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00501  (Modified Grain method)
    Subcooled liquid VP: 0.00951 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):  7.502e+004
       log Kow used: 1.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  27408 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.86E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.575E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.03  (KowWin est)
  Log Kaw used:  -5.802  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.832
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1730
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9149  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7978  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4911
   Biowin6 (MITI Non-Linear Model):   0.4773
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5590
 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):  1.27 Pa (0.00951 mm Hg)
  Log Koa (Koawin est  ): 6.832
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.37E-006 
       Octanol/air (Koa) model:  1.67E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.55E-005 
       Mackay model           :  0.000189 
       Octanol/air (Koa) model:  0.000133 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  34.0909 E-12 cm3/molecule-sec
      Half-Life =     0.314 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.765 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000137 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  320.9
      Log Koc:  2.506 

 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 = 0.091 (BCF = 1.234)
       log Kow used: 1.03 (estimated)

 Volatilization from Water:
    Henry LC:  3.86E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.031E+004  hours   (846.1 days)
    Half-Life from Model Lake : 2.216E+005  hours   (9235 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       0.451           7.53         1000       
   Water     38.7            360          1000       
   Soil      60.8            720          1000       
   Sediment  0.0779          3.24e+003    0          
     Persistence Time: 460 hr




                    

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