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Search term: MF = 'C_{12}H_{17}NO_{2}'

ChemSpider 2D Image | Ethyl N-benzyl-beta-alaninate | C12H17NO2

Ethyl N-benzyl-β-alaninate

  • Molecular FormulaC12H17NO2
  • Average mass207.269 Da
  • Monoisotopic mass207.125931 Da
  • ChemSpider ID81428

More details:






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

23583-21-3 [RN]
245-759-0 [EINECS]
3-(Benzylamino)propionic acid ethyl ester
Ethyl 3-(Benzylamino)propionate
Ethyl N-benzyl-β-alaninate [ACD/IUPAC Name]
Ethyl-N-benzyl-β-alaninat [German] [ACD/IUPAC Name]
N-Benzyl-β-alaninate d'éthyle [French] [ACD/IUPAC Name]
N-Benzyl-β-alanine Ethyl Ester
β-Alanine, N-(phenylmethyl)-, ethyl ester
β-Alanine, N-(phenylmethyl)-, ethyl ester [ACD/Index Name]
More...

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

MFCD00085541 [DBID]
CCRIS 4693 [DBID]
NCIOpen2_003945 [DBID]
NSC74954 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-30816]
    • Safety:

      20/21/22 Novochemy [NC-30816]
      20/21/36/37/39 Novochemy [NC-30816]
      26-37 Alfa Aesar L17652
      36/38 Alfa Aesar L17652
      GHS07; GHS09 Novochemy [NC-30816]
      H315-H319 Alfa Aesar L17652
      H332; H403 Novochemy [NC-30816]
      Harmful/Irritant/Store under Argon/Store at -20?C SynQuest 4758-1-0H
      IRRITANT Alfa Aesar L17652
      IRRITANT Matrix Scientific 024613
      Irritant SynQuest 4758-1-0H
      P280-P305+P351+P338-P362-P321-P332+P313-P337+P313 Alfa Aesar L17652
      P301+P310; P337+P313 Novochemy [NC-30816]
      Warning Alfa Aesar L17652
      Warning Novochemy [NC-30816]
      Xn Novochemy [NC-30816]
  • Gas Chromatography
    • Retention Index (Kovats):

      1656 (estimated with error: 89) NIST Spectra mainlib_373098, replib_237375
    • Retention Index (Linear):

      1663 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Start T: 60 C; End T: 270 C; CAS no: 23583213; Active phase: VF-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Pu, Q.-L., Retention Data. NIST Mass Spectrometry Data Center., 2010.) NIST Spectra nist ri

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

Density: 1.0±0.1 g/cm3
Boiling Point: 307.2±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 54.8±3.0 kJ/mol
Flash Point: 139.6±23.2 °C
Index of Refraction: 1.507
Molar Refractivity: 59.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.41
ACD/LogD (pH 5.5): -0.74
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.85
ACD/BCF (pH 7.4): 1.36
ACD/KOC (pH 7.4): 19.89
Polar Surface Area: 38 Å2
Polarizability: 23.7±0.5 10-24cm3
Surface Tension: 37.3±3.0 dyne/cm
Molar Volume: 200.6±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) =  2.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  298.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  66.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000864  (Modified Grain method)
    Subcooled liquid VP: 0.00213 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):  7146
       log Kow used: 2.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3877.9 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 :   5.63E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.297E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.06  (KowWin est)
  Log Kaw used:  -6.638  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.698
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1050
   Biowin2 (Non-Linear Model)     :   0.9991
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9278  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8258  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6066
   Biowin6 (MITI Non-Linear Model):   0.6195
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9173
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.284 Pa (0.00213 mm Hg)
  Log Koa (Koawin est  ): 8.698
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.06E-005 
       Octanol/air (Koa) model:  0.000122 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000381 
       Mackay model           :  0.000844 
       Octanol/air (Koa) model:  0.0097 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  89.2331 E-12 cm3/molecule-sec
      Half-Life =     0.120 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.438 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000613 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  914.9
      Log Koc:  2.961 

 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 = 0.885 (BCF = 7.668)
       log Kow used: 2.06 (estimated)

 Volatilization from Water:
    Henry LC:  5.63E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.497E+005  hours   (6238 days)
    Half-Life from Model Lake : 1.633E+006  hours   (6.806E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.30  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.21  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       0.0797          2.88         1000       
   Water     24.4            360          1000       
   Soil      75.4            720          1000       
   Sediment  0.092           3.24e+003    0          
     Persistence Time: 610 hr




                    

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