ChemSpider 2D Image | Ethyl 4-(benzyl(2-ethoxy-2-oxoethyl)amino)butyrate | C17H25NO4

Ethyl 4-(benzyl(2-ethoxy-2-oxoethyl)amino)butyrate

  • Molecular FormulaC17H25NO4
  • Average mass307.385 Da
  • Monoisotopic mass307.178345 Da
  • ChemSpider ID2285197

More details:

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

264-542-1 [EINECS]
4-(Benzyl-ethoxycarbonylmethyl-amino)-; butyric acid ethyl ester
4-(benzyl-ethoxycarbonylmethyl-amino)-butyric acid ethyl ester
4-[Benzyl(2-éthoxy-2-oxoéthyl)amino]butanoate d'éthyle [French] [ACD/IUPAC Name]
63876-32-4 [RN]
Butanoic acid, 4-[(2-ethoxy-2-oxoethyl)(phenylmethyl)amino]-, ethyl ester [ACD/Index Name]
Ethyl 4-(benzyl(2-ethoxy-2-oxoethyl)amino)butanoate
Ethyl 4-(benzyl(2-ethoxy-2-oxoethyl)amino)butyrate
Ethyl 4-[(2-ethoxy-2-oxoethyl)(phenylmethyl)amino]butanoate
Ethyl 4-[benzyl(2-ethoxy-2-oxoethyl)amino]butanoate [ACD/IUPAC Name]
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.1±0.1 g/cm3
    Boiling Point: 395.8±32.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 64.6±3.0 kJ/mol
    Flash Point: 193.2±25.1 °C
    Index of Refraction: 1.507
    Molar Refractivity: 84.8±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 12
    #Rule of 5 Violations: 0
    ACD/LogP: 3.77
    ACD/LogD (pH 5.5): 2.40
    ACD/BCF (pH 5.5): 26.95
    ACD/KOC (pH 5.5): 235.92
    ACD/LogD (pH 7.4): 3.06
    ACD/BCF (pH 7.4): 122.69
    ACD/KOC (pH 7.4): 1074.09
    Polar Surface Area: 56 Å2
    Polarizability: 33.6±0.5 10-24cm3
    Surface Tension: 40.1±3.0 dyne/cm
    Molar Volume: 285.0±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) =  2.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  360.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  34.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.97E-005  (Modified Grain method)
    Subcooled liquid VP: 7.23E-005 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):  467.2
       log Kow used: 2.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  170.52 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 :   1.04E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.168E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.79  (KowWin est)
  Log Kaw used:  -7.371  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.161
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8724
   Biowin2 (Non-Linear Model)     :   0.9983
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5675  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5791  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6830
   Biowin6 (MITI Non-Linear Model):   0.6892
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1646
 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):  0.00964 Pa (7.23E-005 mm Hg)
  Log Koa (Koawin est  ): 10.161
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000311 
       Octanol/air (Koa) model:  0.00356 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0111 
       Mackay model           :  0.0243 
       Octanol/air (Koa) model:  0.221 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  98.0006 E-12 cm3/molecule-sec
      Half-Life =     0.109 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.310 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0177 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1979
      Log Koc:  3.297 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.368E-001  L/mol-sec
  Kb Half-Life at pH 8:      12.598  days   
  Kb Half-Life at pH 7:     125.978  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.450 (BCF = 28.17)
       log Kow used: 2.79 (estimated)

 Volatilization from Water:
    Henry LC:  1.04E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  9.87E+005  hours   (4.113E+004 days)
    Half-Life from Model Lake : 1.077E+007  hours   (4.487E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               4.25  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.14  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       0.00774         2.62         1000       
   Water     14.3            900          1000       
   Soil      85.5            1.8e+003     1000       
   Sediment  0.206           8.1e+003     0          
     Persistence Time: 1.66e+003 hr

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