ChemSpider 2D Image | Ethyl 4-(diethylamino)-4-oxobutanoate | C10H19NO3

Ethyl 4-(diethylamino)-4-oxobutanoate

  • Molecular FormulaC10H19NO3
  • Average mass201.263 Da
  • Monoisotopic mass201.136490 Da
  • ChemSpider ID308687

More details:

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

4-(Diéthylamino)-4-oxobutanoate d'éthyle [French] [ACD/IUPAC Name]
7497-63-4 [RN]
Butanoic acid, 4-(diethylamino)-4-oxo-, ethyl ester [ACD/Index Name]
Ethyl 4-(diethylamino)-4-oxobutanoate [ACD/IUPAC Name]
Ethyl-4-(diethylamino)-4-oxobutanoat [German] [ACD/IUPAC Name]
ETHYL 3-(DIETHYLCARBAMOYL)PROPANOATE
ethyl N,N-diethylsuccinamate
MFCD20278423

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

NSC406739 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.0±0.1 g/cm3
Boiling Point: 296.1±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 53.6±3.0 kJ/mol
Flash Point: 132.8±22.6 °C
Index of Refraction: 1.448
Molar Refractivity: 53.9±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 1.30
ACD/LogD (pH 5.5): 1.40
ACD/BCF (pH 5.5): 6.87
ACD/KOC (pH 5.5): 138.32
ACD/LogD (pH 7.4): 1.40
ACD/BCF (pH 7.4): 6.87
ACD/KOC (pH 7.4): 138.32
Polar Surface Area: 47 Å2
Polarizability: 21.4±0.5 10-24cm3
Surface Tension: 33.7±3.0 dyne/cm
Molar Volume: 201.5±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) =  1.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  293.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  71.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000993  (Modified Grain method)
    Subcooled liquid VP: 0.00275 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):  5800
       log Kow used: 1.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15905 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.99E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.534E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.02  (KowWin est)
  Log Kaw used:  -7.787  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.807
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0361
   Biowin2 (Non-Linear Model)     :   0.9990
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8404  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9917  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8320
   Biowin6 (MITI Non-Linear Model):   0.9049
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3313
 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):  0.367 Pa (0.00275 mm Hg)
  Log Koa (Koawin est  ): 8.807
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.18E-006 
       Octanol/air (Koa) model:  0.000157 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000295 
       Mackay model           :  0.000654 
       Octanol/air (Koa) model:  0.0124 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.6459 E-12 cm3/molecule-sec
      Half-Life =     0.401 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.817 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000475 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  61.83
      Log Koc:  1.791 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.465E-002  L/mol-sec
  Kb Half-Life at pH 8:     179.673  days   
  Kb Half-Life at pH 7:       4.919  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.085 (BCF = 1.217)
       log Kow used: 1.02 (estimated)

 Volatilization from Water:
    Henry LC:  3.99E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.082E+006  hours   (8.674E+004 days)
    Half-Life from Model Lake : 2.271E+007  hours   (9.463E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       0.00885         9.63         1000       
   Water     34.5            360          1000       
   Soil      65.4            720          1000       
   Sediment  0.0693          3.24e+003    0          
     Persistence Time: 608 hr

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