ChemSpider 2D Image | Ethyl N-methyl-N-phenyl-beta-alaninate | C12H17NO2

Ethyl N-methyl-N-phenyl-β-alaninate

  • Molecular FormulaC12H17NO2
  • Average mass207.269 Da
  • Monoisotopic mass207.125931 Da
  • ChemSpider ID3030778

More details:

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

Ethyl N-methyl-N-phenyl-β-alaninate [ACD/IUPAC Name]
Ethyl-N-methyl-N-phenyl-β-alaninat [German] [ACD/IUPAC Name]
N-Méthyl-N-phényl-β-alaninate d'éthyle [French] [ACD/IUPAC Name]
β-Alanine, N-methyl-N-phenyl-, ethyl ester [ACD/Index Name]
(3-(o-Tolyl)isoxazol-5-yl)methanamine
2003-76-1 [RN]
ethyl 3-(methyl(phenyl)amino)propanoate
ETHYL 3-[METHYL(PHENYL)AMINO]PROPANOATE
Ethyl 3-[methyl(phenyl)amino]propionate
MFCD01249502
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

2727240 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 304.0±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 54.4±3.0 kJ/mol
Flash Point: 112.7±14.0 °C
Index of Refraction: 1.530
Molar Refractivity: 60.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.82
ACD/LogD (pH 5.5): 2.52
ACD/BCF (pH 5.5): 43.45
ACD/KOC (pH 5.5): 459.86
ACD/LogD (pH 7.4): 2.69
ACD/BCF (pH 7.4): 65.51
ACD/KOC (pH 7.4): 693.31
Polar Surface Area: 30 Å2
Polarizability: 24.1±0.5 10-24cm3
Surface Tension: 39.3±3.0 dyne/cm
Molar Volume: 196.9±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) =  2.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  284.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  52.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00243  (Modified Grain method)
    Subcooled liquid VP: 0.00439 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):  201.1
       log Kow used: 2.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  878.07 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.59E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.295E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.69  (KowWin est)
  Log Kaw used:  -4.833  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.523
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7459
   Biowin2 (Non-Linear Model)     :   0.9764
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6485  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4945  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5446
   Biowin6 (MITI Non-Linear Model):   0.5191
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4071
 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):  0.585 Pa (0.00439 mm Hg)
  Log Koa (Koawin est  ): 7.523
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.13E-006 
       Octanol/air (Koa) model:  8.18E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000185 
       Mackay model           :  0.00041 
       Octanol/air (Koa) model:  0.000654 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 160.5214 E-12 cm3/molecule-sec
      Half-Life =     0.067 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.800 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000297 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  137.1
      Log Koc:  2.137 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.821E-002  L/mol-sec
  Kb Half-Life at pH 8:     137.810  days   
  Kb Half-Life at pH 7:       3.773  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.374 (BCF = 23.65)
       log Kow used: 2.69 (estimated)

 Volatilization from Water:
    Henry LC:  3.59E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2349  hours   (97.89 days)
    Half-Life from Model Lake : 2.575E+004  hours   (1073 days)

 Removal In Wastewater Treatment:
    Total removal:               3.79  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.66  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0773          1.6          1000       
   Water     21.4            900          1000       
   Soil      78.2            1.8e+003     1000       
   Sediment  0.253           8.1e+003     0          
     Persistence Time: 977 hr

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