ChemSpider 2D Image | bis(2-chloro-1-methylethyl) ether | C6H12Cl2O

bis(2-chloro-1-methylethyl) ether

  • Molecular FormulaC6H12Cl2O
  • Average mass171.065 Da
  • Monoisotopic mass170.026520 Da
  • ChemSpider ID7656

More details:






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

bis(2-chloro-1-methylethyl) ether
0JJZ8LER32
108-60-1 [RN]
1-Chlor-2-[(1-chlor-2-propanyl)oxy]propan [German] [ACD/IUPAC Name]
1-Chlor-2-[(1-chlorpropan-2-yl)oxy]propan
1-Chloro-2-[(1-chloro-2-propanyl)oxy]propane [ACD/IUPAC Name]
1-Chloro-2-[(1-chloro-2-propanyl)oxy]propane [French] [ACD/IUPAC Name]
1-Chloro-2-[(1-chloropropan-2-yl)oxy]propane
2,2'-Dichlorodiisopropyl ether
203-598-3 [EINECS]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AI3-18183 [DBID]
BRN 1735833 [DBID]
CCRIS 91 [DBID]
HSDB 503 [DBID]
NCGC00091739-01 [DBID]
NCI-C50044 [DBID]
NSC 2849 [DBID]
NSC2849 [DBID]
RCRA waste no. U027 [DBID]
RCRA waste number U027 [DBID]
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  • Experimental Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Kovats):

      1016 (estimated with error: 89) NIST Spectra mainlib_22036
    • Retention Index (Lee):

      171.6 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 8 K/min; Start T: 40 C; End T: 285 C; End time: 29.5 min; Start time: 3 min; CAS no: 108601; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Donnelly, J.R.; Abdel-Hamid, M.S.; Jeter, J.L.; Gurka, D.F., Application of gas chromatographic retention properties to the identification of environmental contaminants, J. Chromatogr., 642, 1993, 409-415.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1023 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 108601; Active phase: Ultra-1; Data type: Normal alkane RI; Authors: Tameo, O.; Kiyos, I., Simultaneous determination of pesticides by capillary gas chromatography, Cannot be traslated (in Japan), 14(2), 1991, 109-122.) NIST Spectra nist ri
      1464 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 108601; Active phase: Carbowax 20M; Data type: Normal alkane RI; Authors: Tameo, O.; Kiyos, I., Simultaneous determination of pesticides by capillary gas chromatography, Cannot be traslated (in Japan), 14(2), 1991, 109-122.) NIST Spectra nist ri

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

Density: 1.1±0.1 g/cm3
Boiling Point: 187.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.9±0.3 mmHg at 25°C
Enthalpy of Vaporization: 40.6±3.0 kJ/mol
Flash Point: 36.4±19.8 °C
Index of Refraction: 1.436
Molar Refractivity: 41.2±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.88
ACD/LogD (pH 5.5): 2.19
ACD/BCF (pH 5.5): 26.98
ACD/KOC (pH 5.5): 368.09
ACD/LogD (pH 7.4): 2.19
ACD/BCF (pH 7.4): 26.98
ACD/KOC (pH 7.4): 368.09
Polar Surface Area: 9 Å2
Polarizability: 16.3±0.5 10-24cm3
Surface Tension: 28.0±3.0 dyne/cm
Molar Volume: 157.5±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) =  2.39
    Log Kow (Exper. database match) =  2.48
       Exper. Ref:  Kawamoto,K & Urano,K (1989)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  189.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -33.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.686  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -97 deg C
    BP  (exp database):  187 deg C
    VP  (exp database):  5.60E-01 mm Hg at 20 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  463.3
       log Kow used: 2.48 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1700 mg/L (20 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2564.2 mg/L
    Wat Sol (Exper. database match) =  1700.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.32E-004  atm-m3/mole
   Group Method:   2.28E-006  atm-m3/mole
   Exper Database: 1.13E-04  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.333E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.48  (exp database)
  Log Kaw used:  -2.335  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  4.815
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0960
   Biowin2 (Non-Linear Model)     :   0.0014
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4661  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3900  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2052
   Biowin6 (MITI Non-Linear Model):   0.0431
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1107
 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):  74.7 Pa (0.56 mm Hg)
  Log Koa (Koawin est  ): 4.815
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.02E-008 
       Octanol/air (Koa) model:  1.6E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.45E-006 
       Mackay model           :  3.21E-006 
       Octanol/air (Koa) model:  1.28E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.6045 E-12 cm3/molecule-sec
      Half-Life =     4.107 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    49.282 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.33E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  39.22
      Log Koc:  1.593 

 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 = 1.210 (BCF = 16.2)
       log Kow used: 2.48 (expkow database)

 Volatilization from Water:
    Henry LC:  0.000113 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      8.111  hours
    Half-Life from Model Lake :      198.2  hours   (8.257 days)

 Removal In Wastewater Treatment:
    Total removal:               8.29  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.83  percent
    Total to Air:                5.37  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       4.26            98.6         1000       
   Water     20.8            900          1000       
   Soil      74.8            1.8e+003     1000       
   Sediment  0.164           8.1e+003     0          
     Persistence Time: 724 hr




                    

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