ChemSpider 2D Image | 2-[(2-Chloroethyl)(ethyl)amino]ethyl acetate | C8H16ClNO2

2-[(2-Chloroethyl)(ethyl)amino]ethyl acetate

  • Molecular FormulaC8H16ClNO2
  • Average mass193.671 Da
  • Monoisotopic mass193.086960 Da
  • ChemSpider ID165567

More details:

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

2-[(2-Chlorethyl)(ethyl)amino]ethyl-acetat [German] [ACD/IUPAC Name]
2-[(2-Chloroethyl)(ethyl)amino]ethyl acetate [ACD/IUPAC Name]
Acétate de 2-[(2-chloroéthyl)(éthyl)amino]éthyle [French] [ACD/IUPAC Name]
Ethanol, 2-((2-chloroethyl)ethylamino)-, acetate (ester)
Ethanol, 2-[(2-chloroethyl)ethylamino]-, acetate (ester) [ACD/Index Name]
2-[2-chloroethyl(ethyl)amino]ethyl acetate
98812-27-2 [RN]
Acetylethylcholine mustard
Aech-M

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 217.1±15.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 45.3±3.0 kJ/mol
Flash Point: 85.1±20.4 °C
Index of Refraction: 1.454
Molar Refractivity: 49.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 1.29
ACD/LogD (pH 5.5): -0.35
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.36
ACD/LogD (pH 7.4): 1.18
ACD/BCF (pH 7.4): 4.03
ACD/KOC (pH 7.4): 80.00
Polar Surface Area: 30 Å2
Polarizability: 19.6±0.5 10-24cm3
Surface Tension: 33.4±3.0 dyne/cm
Molar Volume: 182.7±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) =  1.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  241.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  19.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0427  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3.676e+004
       log Kow used: 1.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  28942 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 :   7.17E-008  atm-m3/mole
   Group Method:   1.77E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.960E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.31  (KowWin est)
  Log Kaw used:  -5.533  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.843
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5129
   Biowin2 (Non-Linear Model)     :   0.5652
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4834  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4087  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6438
   Biowin6 (MITI Non-Linear Model):   0.5220
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1108
 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):  5.48 Pa (0.0411 mm Hg)
  Log Koa (Koawin est  ): 6.843
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.47E-007 
       Octanol/air (Koa) model:  1.71E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.98E-005 
       Mackay model           :  4.38E-005 
       Octanol/air (Koa) model:  0.000137 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.9814 E-12 cm3/molecule-sec
      Half-Life =     0.428 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.138 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.18E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  94.15
      Log Koc:  1.974 

 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 = 0.306 (BCF = 2.023)
       log Kow used: 1.31 (estimated)

 Volatilization from Water:
    Henry LC:  1.77E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 4.603E+005  hours   (1.918E+004 days)
    Half-Life from Model Lake : 5.022E+006  hours   (2.093E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.93  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  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       0.0208          10.3         1000       
   Water     36.6            900          1000       
   Soil      63.3            1.8e+003     1000       
   Sediment  0.0845          8.1e+003     0          
     Persistence Time: 1.1e+003 hr

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