ChemSpider 2D Image | Ethyl 3-(benzyl(2-ethoxy-2-oxoethyl)amino)propanoate | C16H23NO4

Ethyl 3-(benzyl(2-ethoxy-2-oxoethyl)amino)propanoate

  • Molecular FormulaC16H23NO4
  • Average mass293.358 Da
  • Monoisotopic mass293.162720 Da
  • ChemSpider ID63123

More details:

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

212-346-1 [EINECS]
795-18-6 [RN]
Ethyl 3-(benzyl(2-ethoxy-2-oxoethyl)amino)propanoate
Ethyl N-benzyl-N-(2-ethoxy-2-oxoethyl)-β-alaninate [ACD/IUPAC Name]
Ethyl-N-benzyl-N-(2-ethoxy-2-oxoethyl)-β-alaninat [German] [ACD/IUPAC Name]
N-(2-Ethoxy-2-oxoethyl)-N-(phenylmethyl)-β-alanine ethyl ester
N-Benzyl-N-(2-éthoxy-2-oxoéthyl)-β-alaninate d'éthyle [French] [ACD/IUPAC Name]
β-Alanine, N-(2-ethoxy-2-oxoethyl)-N-(phenylmethyl)-, ethyl ester [ACD/Index Name]
β-alanine, N-benzyl-N-carboxymethyl, diethyl ester
3-(Benzyl-ethoxycarbonylmethylamino) Propionic Acid Ethyl Ester
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC87604 [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: 381.3±32.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 63.0±3.0 kJ/mol
    Flash Point: 184.4±25.1 °C
    Index of Refraction: 1.509
    Molar Refractivity: 80.1±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 11
    #Rule of 5 Violations: 0
    ACD/LogP: 4.01
    ACD/LogD (pH 5.5): 2.51
    ACD/BCF (pH 5.5): 40.20
    ACD/KOC (pH 5.5): 401.80
    ACD/LogD (pH 7.4): 2.81
    ACD/BCF (pH 7.4): 79.65
    ACD/KOC (pH 7.4): 796.06
    Polar Surface Area: 56 Å2
    Polarizability: 31.8±0.5 10-24cm3
    Surface Tension: 40.5±3.0 dyne/cm
    Molar Volume: 268.5±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) =  2.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  349.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  23.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000136  (Modified Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1482
       log Kow used: 2.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  560.42 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 :   7.80E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.542E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.30  (KowWin est)
  Log Kaw used:  -7.496  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.796
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8791
   Biowin2 (Non-Linear Model)     :   0.9986
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5985  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5993  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6753
   Biowin6 (MITI Non-Linear Model):   0.6839
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1906
 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):  0.0181 Pa (0.000136 mm Hg)
  Log Koa (Koawin est  ): 9.796
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000165 
       Octanol/air (Koa) model:  0.00153 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00594 
       Mackay model           :  0.0131 
       Octanol/air (Koa) model:  0.109 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  96.5875 E-12 cm3/molecule-sec
      Half-Life =     0.111 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.329 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0095 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1073
      Log Koc:  3.031 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.323E-001  L/mol-sec
  Kb Half-Life at pH 8:      12.686  days   
  Kb Half-Life at pH 7:     126.865  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.072 (BCF = 11.79)
       log Kow used: 2.30 (estimated)

 Volatilization from Water:
    Henry LC:  7.8E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.286E+006  hours   (5.357E+004 days)
    Half-Life from Model Lake : 1.403E+007  hours   (5.844E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.64  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.54  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       0.00651         2.66         1000       
   Water     18.7            900          1000       
   Soil      81.2            1.8e+003     1000       
   Sediment  0.109           8.1e+003     0          
     Persistence Time: 1.51e+003 hr

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