ChemSpider 2D Image | Bis(2-chloropropyl)ether | C6H12Cl2O

Bis(2-chloropropyl)ether

  • Molecular FormulaC6H12Cl2O
  • Average mass171.065 Da
  • Monoisotopic mass170.026520 Da
  • ChemSpider ID156361

More details:

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

1-Chloroethylmethyl ether
2-Chlor-1-(2-chlorpropoxy)propan [German] [ACD/IUPAC Name]
2-Chloro-1-(2-chloropropoxy)propane [ACD/IUPAC Name]
2-Chloro-1-(2-chloropropoxy)propane [French] [ACD/IUPAC Name]
Bis(2-chloropropyl)ether
Propane, 1,1'-oxybis[2-chloro- [ACD/Index Name]
54460-96-7 [RN]
methyl-2-chloroethyl ether
MFCD20622473
Propane, 1,1'-oxybis*2-chloro-

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

NSC64711 [DBID]
  • Gas Chromatography

    • Retention Index (Kovats):

      975 (estimated with error: 89) NIST Spectra mainlib_6707

    • Retention Index (Normal Alkane):

      1055 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 8 K/min; Start T: 50 C; End T: 250 C; End time: 12 min; Start time: 2 min; CAS no: 54460967; Active phase: SE-54; Carrier gas: He; Data type: Normal alkane RI; Authors: Harland, B.J.; Cumming, R.I.; Gillings, E., The Kovats indexes of some organic micropollutants on an SE54 capillary column, EUR, I Org. Micropollut. Aquat. Environ., EUR 10388, 1986, 123-127.) NIST Spectra nist ri

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

Density: 1.1±0.1 g/cm3
Boiling Point: 188.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.8±0.3 mmHg at 25°C
Enthalpy of Vaporization: 40.7±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): 2.32
ACD/BCF (pH 5.5): 34.05
ACD/KOC (pH 5.5): 434.78
ACD/LogD (pH 7.4): 2.32
ACD/BCF (pH 7.4): 34.05
ACD/KOC (pH 7.4): 434.78
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

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  166.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -40.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.83  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  550.4
       log Kow used: 2.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2564.2 mg/L

 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:   1.09E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.484E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.39  (KowWin est)
  Log Kaw used:  -1.867  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.257
      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):  221 Pa (1.66 mm Hg)
  Log Koa (Koawin est  ): 4.257
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.36E-008 
       Octanol/air (Koa) model:  4.44E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.9E-007 
       Mackay model           :  1.08E-006 
       Octanol/air (Koa) model:  3.55E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.9308 E-12 cm3/molecule-sec
      Half-Life =     1.803 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.642 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 7.87E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  35.73
      Log Koc:  1.553 

 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 = 1.142 (BCF = 13.87)
       log Kow used: 2.39 (estimated)

 Volatilization from Water:
    Henry LC:  1.09E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      703.9  hours   (29.33 days)
    Half-Life from Model Lake :       7788  hours   (324.5 days)

 Removal In Wastewater Treatment:
    Total removal:               2.88  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.72  percent
    Total to Air:                0.06  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.25            43.3         1000       
   Water     23.7            900          1000       
   Soil      74.9            1.8e+003     1000       
   Sediment  0.16            8.1e+003     0          
     Persistence Time: 969 hr

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