ChemSpider 2D Image | 2-(2-Hydroxyethoxy)ethyl chloroacetate | C6H11ClO4

2-(2-Hydroxyethoxy)ethyl chloroacetate

  • Molecular FormulaC6H11ClO4
  • Average mass182.602 Da
  • Monoisotopic mass182.034592 Da
  • ChemSpider ID94132

More details:

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

2-(2-Hydroxyethoxy)ethyl chloroacetate [ACD/IUPAC Name]
2-(2-Hydroxyethoxy)ethyl-chloracetat [German] [ACD/IUPAC Name]
258-062-1 [EINECS]
52637-01-1 [RN]
Acetic acid, 2-chloro-, 2-(2-hydroxyethoxy)ethyl ester [ACD/Index Name]
Chloroacétate de 2-(2-hydroxyéthoxy)éthyle [French] [ACD/IUPAC Name]
3-02-00-00448 [Beilstein]
53679-35-9 [RN]
Acetic acid, chloro-, 2-(2-hydroxyethoxy)ethyl ester
Diethylene glycol monochloroacetate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 1766915 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 292.5±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 61.7±6.0 kJ/mol
Flash Point: 130.7±21.8 °C
Index of Refraction: 1.456
Molar Refractivity: 39.8±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: -0.57
ACD/LogD (pH 5.5): -0.19
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 18.78
ACD/LogD (pH 7.4): -0.19
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 18.78
Polar Surface Area: 56 Å2
Polarizability: 15.8±0.5 10-24cm3
Surface Tension: 41.1±3.0 dyne/cm
Molar Volume: 146.3±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) =  -0.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  272.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  42.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000537  (Modified Grain method)
    Subcooled liquid VP: 0.000774 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):  5.868e+005
       log Kow used: -0.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.7728e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.66E-011  atm-m3/mole
   Group Method:   1.17E-012  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.199E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.62  (KowWin est)
  Log Kaw used:  -8.720  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.100
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5348
   Biowin2 (Non-Linear Model)     :   0.5820
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9140  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8323  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9234
   Biowin6 (MITI Non-Linear Model):   0.8914
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9987
 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):  0.103 Pa (0.000774 mm Hg)
  Log Koa (Koawin est  ): 8.100
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.91E-005 
       Octanol/air (Koa) model:  3.09E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00105 
       Mackay model           :  0.00232 
       Octanol/air (Koa) model:  0.00247 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.4353 E-12 cm3/molecule-sec
      Half-Life =     0.550 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.604 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00168 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.928E+001  L/mol-sec
  Kb Half-Life at pH 8:       9.986  hours  
  Kb Half-Life at pH 7:       4.161  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -0.62 (estimated)

 Volatilization from Water:
    Henry LC:  1.17E-012 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 6.762E+008  hours   (2.818E+007 days)
    Half-Life from Model Lake : 7.377E+009  hours   (3.074E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       2.76e-005       13.2         1000       
   Water     38.9            360          1000       
   Soil      61.1            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 580 hr

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