ChemSpider 2D Image | 2-(Diethylamino)ethyl acetate | C8H17NO2

2-(Diethylamino)ethyl acetate

  • Molecular FormulaC8H17NO2
  • Average mass159.226 Da
  • Monoisotopic mass159.125931 Da
  • ChemSpider ID74533

More details:

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

10369-82-1 [RN]
2-(Diethylamino)ethyl acetate [ACD/IUPAC Name]
2-(Diethylamino)ethyl-acetat [German] [ACD/IUPAC Name]
233-811-5 [EINECS]
Acétate de 2-(diéthylamino)éthyle [French] [ACD/IUPAC Name]
Acetic acid, 2-(diethylamino)ethyl ester [ACD/Index Name]
10438-16-1 [RN]
2-DIETHYLAMINOETHYL ACETATE
Acetic acid,2-(diethylamino)ethyl ester
Acetylcaine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AI3-05553 [DBID]
NSC 408333 [DBID]
NSC408333 [DBID]
  • Gas Chromatography

    • Retention Index (Normal Alkane):

      1040 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 10369821; Active phase: Polydimethyl siloxanes; Data type: Normal alkane RI; Authors: Zenkevich, I.G.; Chupalov, A.A., New Possibilities of Chromato Mass Pectrometric Identification of Organic Compounds Using Increments of Gas Chromatographic Retention Indices of Molecular Structural Fragments, Zh. Org. Khim. (Rus.), 32(5), 1996, 656-666, In original 656-666.) NIST Spectra nist ri

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

Density: 0.9±0.1 g/cm3
Boiling Point: 199.4±13.0 °C at 760 mmHg
Vapour Pressure: 0.3±0.4 mmHg at 25°C
Enthalpy of Vaporization: 43.6±3.0 kJ/mol
Flash Point: 68.6±10.7 °C
Index of Refraction: 1.434
Molar Refractivity: 44.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.39
ACD/LogD (pH 5.5): -1.82
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): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 30 Å2
Polarizability: 17.7±0.5 10-24cm3
Surface Tension: 30.0±3.0 dyne/cm
Molar Volume: 171.3±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) =  1.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  190.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -10.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.585  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  8.871e+004
       log Kow used: 1.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  75757 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 :   2.03E-007  atm-m3/mole
   Group Method:   8.29E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.382E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.05  (KowWin est)
  Log Kaw used:  -5.081  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.131
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6407
   Biowin2 (Non-Linear Model)     :   0.9311
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7327  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5590  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6962
   Biowin6 (MITI Non-Linear Model):   0.7878
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2017
 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):  71.1 Pa (0.533 mm Hg)
  Log Koa (Koawin est  ): 6.131
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.22E-008 
       Octanol/air (Koa) model:  3.32E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.52E-006 
       Mackay model           :  3.38E-006 
       Octanol/air (Koa) model:  2.66E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  96.2713 E-12 cm3/molecule-sec
      Half-Life =     0.111 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.333 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.45E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  51.05
      Log Koc:  1.708 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.601E-001  L/mol-sec
  Kb Half-Life at pH 8:      50.094  days   
  Kb Half-Life at pH 7:       1.371  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.110 (BCF = 1.29)
       log Kow used: 1.05 (estimated)

 Volatilization from Water:
    Henry LC:  8.29E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       8913  hours   (371.4 days)
    Half-Life from Model Lake : 9.734E+004  hours   (4056 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  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       0.183           2.67         1000       
   Water     47.2            900          1000       
   Soil      52.5            1.8e+003     1000       
   Sediment  0.101           8.1e+003     0          
     Persistence Time: 653 hr

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