ChemSpider 2D Image | 2-Chloroethyl glycinate | C4H8ClNO2

2-Chloroethyl glycinate

  • Molecular FormulaC4H8ClNO2
  • Average mass137.565 Da
  • Monoisotopic mass137.024353 Da
  • ChemSpider ID1302907

More details:

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

2-Chlorethylglycinat [German] [ACD/IUPAC Name]
2-Chloroethyl glycinate [ACD/IUPAC Name]
Glycinate de 2-chloroéthyle [French] [ACD/IUPAC Name]
Glycine, 2-chloroethyl ester [ACD/Index Name]
2-chloroethyl 2-aminoacetate

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

Density: 1.2±0.1 g/cm3
Boiling Point: 198.1±15.0 °C at 760 mmHg
Vapour Pressure: 0.4±0.4 mmHg at 25°C
Enthalpy of Vaporization: 43.4±3.0 kJ/mol
Flash Point: 73.6±20.4 °C
Index of Refraction: 1.456
Molar Refractivity: 30.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: -0.23
ACD/LogD (pH 5.5): -1.69
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.23
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 14.41
Polar Surface Area: 52 Å2
Polarizability: 12.2±0.5 10-24cm3
Surface Tension: 39.5±3.0 dyne/cm
Molar Volume: 113.1±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) =  -0.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  197.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  9.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.409  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1e+006
       log Kow used: -0.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.68E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.403E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.35  (KowWin est)
  Log Kaw used:  -5.163  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.813
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8987
   Biowin2 (Non-Linear Model)     :   0.9878
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8866  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8209  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8292
   Biowin6 (MITI Non-Linear Model):   0.7966
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.2485
 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):  49.9 Pa (0.374 mm Hg)
  Log Koa (Koawin est  ): 4.813
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.02E-008 
       Octanol/air (Koa) model:  1.6E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.17E-006 
       Mackay model           :  4.81E-006 
       Octanol/air (Koa) model:  1.28E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.6673 E-12 cm3/molecule-sec
      Half-Life =     0.434 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.203 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.49E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  16.42
      Log Koc:  1.215 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.219E+000  L/mol-sec
  Kb Half-Life at pH 8:       1.537  days   
  Kb Half-Life at pH 7:      15.370  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -0.35 (estimated)

 Volatilization from Water:
    Henry LC:  1.68E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       4089  hours   (170.4 days)
    Half-Life from Model Lake :  4.47E+004  hours   (1863 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.02            10.4         1000       
   Water     45.6            360          1000       
   Soil      53.3            720          1000       
   Sediment  0.0837          3.24e+003    0          
     Persistence Time: 381 hr


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