ChemSpider 2D Image | MFCD00041730 | C4H8Cl2O

MFCD00041730

  • Molecular FormulaC4H8Cl2O
  • Average mass143.012 Da
  • Monoisotopic mass141.995224 Da
  • ChemSpider ID71409

More details:

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

1,2-Dichlor-1-ethoxyethan [German] [ACD/IUPAC Name]
1,2-Dichloro-1-ethoxyethane [ACD/IUPAC Name]
1,2-Dichloro-1-éthoxyéthane [French] [ACD/IUPAC Name]
1,2-Dichloroethyl Ethyl Ether
210-794-2 [EINECS]
623-46-1 [RN]
Ethane, 1,2-dichloro-1-ethoxy- [ACD/Index Name]
Ether, 1,2-dichloroethyl ethyl (8CI)
MFCD00041730
"1,2-DICHLORO-1-ETHOXYETHANE"
More...

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

1733607 [DBID]
35650_ALDRICH [DBID]
NSC 163477 [DBID]
NSC163477 [DBID]
  • Experimental Physico-chemical Properties
  • Gas Chromatography

    • Retention Index (Kovats):

      861 (estimated with error: 89) NIST Spectra mainlib_230570
      865 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 90 C; CAS no: 623461; 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):

      846.6 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.2 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 20 C; End T: 200 C; Start time: 5 min; CAS no: 623461; Active phase: Methyl Silicone; Carrier gas: N2; Data type: Normal alkane RI; Authors: Yasuhara, A.; Morita, M.; Fuwa, K., Temperature-programmed retention indices of 221 halogenated organic compounds with 1-bromoalkanes as references, J. Chromatogr., 328, 1985, 35-48.) NIST Spectra nist ri

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

Density: 1.2±0.1 g/cm3
Boiling Point: 145.0±0.0 °C at 760 mmHg
Vapour Pressure: 6.3±0.2 mmHg at 25°C
Enthalpy of Vaporization: 36.6±3.0 kJ/mol
Flash Point: 43.3±0.0 °C
Index of Refraction: 1.429
Molar Refractivity: 32.0±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.36
ACD/LogD (pH 5.5): 1.56
ACD/BCF (pH 5.5): 8.97
ACD/KOC (pH 5.5): 167.38
ACD/LogD (pH 7.4): 1.56
ACD/BCF (pH 7.4): 8.97
ACD/KOC (pH 7.4): 167.38
Polar Surface Area: 9 Å2
Polarizability: 12.7±0.5 10-24cm3
Surface Tension: 27.9±3.0 dyne/cm
Molar Volume: 124.1±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) =  1.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  148.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -49.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.05  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  145 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4397
       log Kow used: 1.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15169 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.89E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.161E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.48  (KowWin est)
  Log Kaw used:  -2.112  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.592
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1093
   Biowin2 (Non-Linear Model)     :   0.0021
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5281  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4304  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3389
   Biowin6 (MITI Non-Linear Model):   0.0989
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3561
 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):  617 Pa (4.63 mm Hg)
  Log Koa (Koawin est  ): 3.592
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.86E-009 
       Octanol/air (Koa) model:  9.59E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.76E-007 
       Mackay model           :  3.89E-007 
       Octanol/air (Koa) model:  7.68E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.1567 E-12 cm3/molecule-sec
      Half-Life =     3.388 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    40.661 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.82E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  13.13
      Log Koc:  1.118 

 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 = 0.442 (BCF = 2.77)
       log Kow used: 1.48 (estimated)

 Volatilization from Water:
    Henry LC:  0.000189 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      4.925  hours
    Half-Life from Model Lake :        154  hours   (6.417 days)

 Removal In Wastewater Treatment:
    Total removal:              10.24  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.74  percent
    Total to Air:                8.41  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       11.1            81.3         1000       
   Water     42.7            900          1000       
   Soil      46.1            1.8e+003     1000       
   Sediment  0.107           8.1e+003     0          
     Persistence Time: 334 hr

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