ChemSpider 2D Image | Dichloromethyl methyl ether | C2H4Cl2O

Dichloromethyl methyl ether

  • Molecular FormulaC2H4Cl2O
  • Average mass114.959 Da
  • Monoisotopic mass113.963921 Da
  • ChemSpider ID19757

More details:

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

1,1-Dichlorodimethyl ether
1,1-Dichloromethyl methyl ether
225-498-9 [EINECS]
4885-02-3 [RN]
Dichlor(methoxy)methan [German] [ACD/IUPAC Name]
Dichloro(methoxy)methane [ACD/IUPAC Name]
Dichloro(méthoxy)méthane [French] [ACD/IUPAC Name]
Dichloromethyl methyl ether [Wiki]

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

35942_FLUKA [DBID]
BRN 1900293 [DBID]
NSC 91480 [DBID]
NSC91480 [DBID]
ZINC04261782 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      641 (estimated with error: 89) NIST Spectra mainlib_108518
    • Retention Index (Normal Alkane):

      655 (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: 4885023; 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
      656.6 (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: 4885023; 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

Density: 1.3±0.1 g/cm3
Boiling Point: 85.0±0.0 °C at 760 mmHg
Vapour Pressure: 79.0±0.1 mmHg at 25°C
Enthalpy of Vaporization: 31.2±3.0 kJ/mol
Flash Point: 42.2±0.0 °C
Index of Refraction: 1.413
Molar Refractivity: 22.7±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.73
ACD/LogD (pH 5.5): 1.32
ACD/BCF (pH 5.5): 5.91
ACD/KOC (pH 5.5): 124.22
ACD/LogD (pH 7.4): 1.32
ACD/BCF (pH 7.4): 5.91
ACD/KOC (pH 7.4): 124.22
Polar Surface Area: 9 Å2
Polarizability: 9.0±0.5 10-24cm3
Surface Tension: 26.0±3.0 dyne/cm
Molar Volume: 91.1±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) =  0.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  88.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -77.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  60.1  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3.903e+004
       log Kow used: 0.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.446e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.07E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.329E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.50  (KowWin est)
  Log Kaw used:  -2.359  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.859
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1227
   Biowin2 (Non-Linear Model)     :   0.0031
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5901  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4709  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3235
   Biowin6 (MITI Non-Linear Model):   0.0946
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3041
 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):  7.69E+003 Pa (57.7 mm Hg)
  Log Koa (Koawin est  ): 2.859
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.9E-010 
       Octanol/air (Koa) model:  1.77E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.41E-008 
       Mackay model           :  3.12E-008 
       Octanol/air (Koa) model:  1.42E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.8448 E-12 cm3/molecule-sec
      Half-Life =     5.798 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    69.574 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.26E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.684
      Log Koc:  0.566 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.50 (estimated)

 Volatilization from Water:
    Henry LC:  0.000107 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      6.961  hours
    Half-Life from Model Lake :      165.8  hours   (6.91 days)

 Removal In Wastewater Treatment:
    Total removal:               6.96  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.69  percent
    Total to Air:                5.19  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       12.3            139          1000       
   Water     50.6            900          1000       
   Soil      37              1.8e+003     1000       
   Sediment  0.1             8.1e+003     0          
     Persistence Time: 348 hr


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