ChemSpider 2D Image | 1-Chloro-1-ethoxyethane | C4H9ClO

1-Chloro-1-ethoxyethane

  • Molecular FormulaC4H9ClO
  • Average mass108.567 Da
  • Monoisotopic mass108.034195 Da
  • ChemSpider ID21950

More details:

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

1-Chlor-1-ethoxyethan [German] [ACD/IUPAC Name]
1-Chloro-1-ethoxyethane [ACD/IUPAC Name]
1-Chloro-1-éthoxyéthane [French] [ACD/IUPAC Name]
1-Chloroethyl ethyl ether
230-378-4 [EINECS]
7081-78-9 [RN]
Ethane, 1-chloro-1-ethoxy- [ACD/Index Name]
(R)-3-Amino-1-N-Cbz-piperidine HCl
1-CHLOROETHYLETHYLETHER
51202-81-4 [RN]
More...

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

  • Gas Chromatography

    • Retention Index (Kovats):

      670 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 90 C; CAS no: 7081789; Active phase: Silicon High Vacuum Grease (obsolete); Carrier gas: H2; Data type: Kovats RI; Authors: Jonas, J.; Janak, J.; Kratochvil, M., Structural investigations with the aid of Kovats retention index system on one (nonpolar) stationary phase, J. Gas Chromatogr., , 1966, 332-335.) NIST Spectra nist ri

    • Retention Index (Normal Alkane):

      675 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.20 mm; Column length: 25 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 50 C; End T: 250 C; CAS no: 7081789; Active phase: OV-101; Carrier gas: N2/He; Phase thickness: 0.10 um; Data type: Normal alkane RI; Authors: Zenkevich, I.G., Experimentally measured retention indices., 2005.) NIST Spectra nist ri

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

Density: 1.0±0.1 g/cm3
Boiling Point: 93.5±0.0 °C at 760 mmHg
Vapour Pressure: 56.1±0.1 mmHg at 25°C
Enthalpy of Vaporization: 31.9±3.0 kJ/mol
Flash Point: 21.4±15.2 °C
Index of Refraction: 1.397
Molar Refractivity: 27.1±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.03
ACD/LogD (pH 5.5): 1.20
ACD/BCF (pH 5.5): 4.79
ACD/KOC (pH 5.5): 106.78
ACD/LogD (pH 7.4): 1.20
ACD/BCF (pH 7.4): 4.79
ACD/KOC (pH 7.4): 106.78
Polar Surface Area: 9 Å2
Polarizability: 10.8±0.5 10-24cm3
Surface Tension: 23.0±3.0 dyne/cm
Molar Volume: 112.7±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) =  1.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  85.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -82.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  49.4  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  93.5 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  9799
       log Kow used: 1.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  36664 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.35E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.202E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.23  (KowWin est)
  Log Kaw used:  -1.660  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.890
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2371
   Biowin2 (Non-Linear Model)     :   0.0216
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7774  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5807  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3913
   Biowin6 (MITI Non-Linear Model):   0.2716
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2652
 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):  6.31E+003 Pa (47.3 mm Hg)
  Log Koa (Koawin est  ): 2.890
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.76E-010 
       Octanol/air (Koa) model:  1.91E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.72E-008 
       Mackay model           :  3.81E-008 
       Octanol/air (Koa) model:  1.52E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.9559 E-12 cm3/molecule-sec
      Half-Life =     1.796 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.550 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.76E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.794
      Log Koc:  0.832 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.247 (BCF = 1.766)
       log Kow used: 1.23 (estimated)

 Volatilization from Water:
    Henry LC:  0.000535 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.204  hours
    Half-Life from Model Lake :      111.4  hours   (4.642 days)

 Removal In Wastewater Treatment:
    Total removal:              20.59  percent
    Total biodegradation:        0.08  percent
    Total sludge adsorption:     1.53  percent
    Total to Air:               18.98  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       17.2            43.1         1000       
   Water     49.2            360          1000       
   Soil      33.5            720          1000       
   Sediment  0.105           3.24e+003    0          
     Persistence Time: 160 hr

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