ChemSpider 2D Image | Ethyl N-2-pyridinyl-beta-alaninate | C10H14N2O2

Ethyl N-2-pyridinyl-β-alaninate

  • Molecular FormulaC10H14N2O2
  • Average mass194.230 Da
  • Monoisotopic mass194.105530 Da
  • ChemSpider ID10157006

More details:

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

103041-38-9 [RN]
Ethyl 3-(2-pyridylamino)propanoate
Ethyl 3-(pyridin-2-ylamino)propanoate
Ethyl N-2-pyridinyl-β-alaninate [ACD/IUPAC Name]
Ethyl N-pyridin-2-yl-β-alaninate
Ethyl-N-2-pyridinyl-β-alaninat [German] [ACD/IUPAC Name]
N-2-Pyridinyl-β-alanine ethyl ester
N-2-Pyridinyl-β-alaninate d'éthyle [French] [ACD/IUPAC Name]
N-2-Pyridinyl-β-alanine, ethyl ester
N-Ethyl 3-(pyridin-2-ylamino)propanoate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [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: 337.8±22.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 58.1±3.0 kJ/mol
    Flash Point: 158.1±22.3 °C
    Index of Refraction: 1.545
    Molar Refractivity: 54.3±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 1.56
    ACD/LogD (pH 5.5): 0.85
    ACD/BCF (pH 5.5): 1.66
    ACD/KOC (pH 5.5): 29.21
    ACD/LogD (pH 7.4): 1.64
    ACD/BCF (pH 7.4): 10.29
    ACD/KOC (pH 7.4): 181.02
    Polar Surface Area: 51 Å2
    Polarizability: 21.5±0.5 10-24cm3
    Surface Tension: 44.9±3.0 dyne/cm
    Molar Volume: 171.6±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) =  1.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  290.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  77.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00102  (Modified Grain method)
    Subcooled liquid VP: 0.00326 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):  2014
       log Kow used: 1.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.1476e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.30E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.294E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.60  (KowWin est)
  Log Kaw used:  -9.027  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.627
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4409
   Biowin2 (Non-Linear Model)     :   0.6867
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5610  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6693  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4684
   Biowin6 (MITI Non-Linear Model):   0.3697
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9879
 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):  0.435 Pa (0.00326 mm Hg)
  Log Koa (Koawin est  ): 10.627
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.9E-006 
       Octanol/air (Koa) model:  0.0104 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000249 
       Mackay model           :  0.000552 
       Octanol/air (Koa) model:  0.454 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.7965 E-12 cm3/molecule-sec
      Half-Life =     0.514 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.172 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000401 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  110.3
      Log Koc:  2.043 

 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 = 0.532 (BCF = 3.402)
       log Kow used: 1.60 (estimated)

 Volatilization from Water:
    Henry LC:  2.3E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.548E+007  hours   (1.478E+006 days)
    Half-Life from Model Lake :  3.87E+008  hours   (1.613E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.01  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.91  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       0.000255        12.3         1000       
   Water     30.9            900          1000       
   Soil      69              1.8e+003     1000       
   Sediment  0.0831          8.1e+003     0          
     Persistence Time: 1.23e+003 hr

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