Ethyl N-benzyl-alaninate C12H17NO2 structure

C12H17NO2 structure
Molecular Formula C12H17NO2
Average mass 207.269 Da
Density 1.0±0.1 g/cm3
Boiling Point 307.2±25.0 °C at 760 mmHg
Flash Point 139.6±23.2 °C
Molar Refractivity 59.7±0.3 cm3
Polarizability 23.7±0.5 10-24cm3
Surface Tension 37.3±3.0 dyne/cm
Molar Volume 200.6±3.0 cm3
  • 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]
      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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