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ChemSpider 2D Image | 2-Methyl-N-phenylalanine | C10H13NO2

2-Methyl-N-phenylalanine

  • Molecular FormulaC10H13NO2
  • Average mass179.216 Da
  • Monoisotopic mass179.094635 Da
  • ChemSpider ID13289042

More details:

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

2-METHYL-2-(PHENYLAMINO)PROPANOIC ACID
2-Methyl-N-phenylalanin [German] [ACD/IUPAC Name]
2-Methyl-N-phenylalanine [ACD/IUPAC Name]
2-Methyl-N-phenyl-alanine
2-Méthyl-N-phénylalanine [French] [ACD/IUPAC Name]
59081-61-7 [RN]
Alanine, 2-methyl-N-phenyl- [ACD/Index Name]
1-Methyl-6,7-dihydro-1H-indol-4(5H)-one
1-Methyl-6,7-dihydroindol-4(5H)-one
2-anilino-2-methylpropanoic acid
More...

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

Density: 1.2±0.1 g/cm3
Boiling Point: 355.5±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 63.4±3.0 kJ/mol
Flash Point: 168.8±23.2 °C
Index of Refraction: 1.585
Molar Refractivity: 51.3±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.32
ACD/LogD (pH 5.5): -0.74
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.61
ACD/LogD (pH 7.4): -2.33
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 49 Å2
Polarizability: 20.3±0.5 10-24cm3
Surface Tension: 47.7±3.0 dyne/cm
Molar Volume: 153.1±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) =  1.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  310.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  93.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000242  (Modified Grain method)
    Subcooled liquid VP: 0.00111 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):  4429
       log Kow used: 1.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  33045 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 :   1.09E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.288E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.75  (KowWin est)
  Log Kaw used:  -7.351  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.101
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4453
   Biowin2 (Non-Linear Model)     :   0.3265
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8427  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7178  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3120
   Biowin6 (MITI Non-Linear Model):   0.1543
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0073
 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):  0.148 Pa (0.00111 mm Hg)
  Log Koa (Koawin est  ): 9.101
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.03E-005 
       Octanol/air (Koa) model:  0.00031 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000732 
       Mackay model           :  0.00162 
       Octanol/air (Koa) model:  0.0242 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  43.5125 E-12 cm3/molecule-sec
      Half-Life =     0.246 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.950 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00118 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  14.89
      Log Koc:  1.173 

 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: 1.75 (estimated)

 Volatilization from Water:
    Henry LC:  1.09E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.191E+005  hours   (2.996E+004 days)
    Half-Life from Model Lake : 7.845E+006  hours   (3.269E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.07  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.98  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       0.0211          5.9          1000       
   Water     26.1            360          1000       
   Soil      73.8            720          1000       
   Sediment  0.073           3.24e+003    0          
     Persistence Time: 666 hr

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