ChemSpider 2D Image | 2,2'-oxybis(2-chloropropane) | C6H12Cl2O

2,2'-oxybis(2-chloropropane)

  • Molecular FormulaC6H12Cl2O
  • Average mass171.065 Da
  • Monoisotopic mass170.026520 Da
  • ChemSpider ID35109

More details:






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

2,2'-oxybis(2-chloropropane)
254-554-5 [EINECS]
2-Chlor-2-[(2-chlor-2-propanyl)oxy]propan [German] [ACD/IUPAC Name]
2-Chloro-2-[(2-chloro-2-propanyl)oxy]propane [ACD/IUPAC Name]
2-Chloro-2-[(2-chloro-2-propanyl)oxy]propane [French] [ACD/IUPAC Name]
2-chloro-2-[(2-chloropropan-2-yl)oxy]propane
39638-32-9 [RN]
Bis(2-chloroisopropyl) ether
Bis(2-chloropropan-2-yl) ether
Propane, 2,2'-oxybis[2-chloro- [ACD/Index Name]
More...

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

401SW7Y198 [DBID]
CCRIS 811 [DBID]
HSDB 6007 [DBID]
UNII:401SW7Y198 [DBID]
UNII-401SW7Y198 [DBID]
  • Gas Chromatography
    • Retention Index (Kovats):

      839 (estimated with error: 89) NIST Spectra mainlib_114931, replib_22038
    • Retention Index (Normal Alkane):

      1034.8 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.53 mm; Column type: Capillary; Heat rate: 4 K/min; Start T: 35 C; End T: 220 C; End time: 2 min; Start time: 10 min; CAS no: 39638329; Active phase: RTX-1; Carrier gas: He; Phase thickness: 3 um; Data type: Normal alkane RI; Authors: Restek, Restek International, 1999 Product Guide, 1(1), 1999, 578-591, In original 578-591.) NIST Spectra nist ri
      1067.3 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 40 C; End T: 300 C; End time: 4 min; Start time: 5 min; CAS no: 39638329; Active phase: RTX-5; Carrier gas: He; Phase thickness: 0.5 um; Data type: Normal alkane RI; Authors: Restek, Restek International, 1999 Product Guide, 1(1), 1999, 578-591, In original 578-591.) NIST Spectra nist ri
    • Retention Index (Linear):

      1023 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.25 mm; Column length: 15 m; Column type: Capillary; Description: 50C(2min)=>(20C/min)=>120C=>(7C/min)=>310C(10min); CAS no: 39638329; Active phase: OV-101; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Yasuhara, A.; Shiraishi, H.; Nishikawa, M.; Yamamoto, T.; Uehiro, T.; Nakasugi, O.; Okumura, T.; Kenmotsu, K.; Fukui, H.; Nagase, M.; Ono, Y.; Kawagoshi, Y.; Baba, K.; Noma, Y., Determination of organic components in leachates from hazardous waste disposal sites in Japan by gas chromatography-mass spectrometry, J. Chromatogr. A, 774, 1997, 321-332.) NIST Spectra nist ri
      1055 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.31 mm; Column length: 25 m; Column type: Capillary; Description: 50C(2min)=>(20C/min)=>120C=>(7C/min)=>310C(10min); CAS no: 39638329; Active phase: 5 % Phenyl methyl siloxane; Carrier gas: He; Phase thickness: 0.52 um; Data type: Linear RI; Authors: Yasuhara, A.; Shiraishi, H.; Nishikawa, M.; Yamamoto, T.; Uehiro, T.; Nakasugi, O.; Okumura, T.; Kenmotsu, K.; Fukui, H.; Nagase, M.; Ono, Y.; Kawagoshi, Y.; Baba, K.; Noma, Y., Determination of organic components in leachates from hazardous waste disposal sites in Japan by gas chromatography-mass spectrometry, J. Chromatogr. A, 774, 1997, 321-332.) 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: 174.4±15.0 °C at 760 mmHg
Vapour Pressure: 1.6±0.3 mmHg at 25°C
Enthalpy of Vaporization: 39.4±3.0 kJ/mol
Flash Point: 2.4±19.8 °C
Index of Refraction: 1.439
Molar Refractivity: 41.2±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.06
ACD/LogD (pH 5.5): 2.52
ACD/BCF (pH 5.5): 48.11
ACD/KOC (pH 5.5): 556.85
ACD/LogD (pH 7.4): 2.52
ACD/BCF (pH 7.4): 48.11
ACD/KOC (pH 7.4): 556.85
Polar Surface Area: 9 Å2
Polarizability: 16.3±0.5 10-24cm3
Surface Tension: 27.1±3.0 dyne/cm
Molar Volume: 156.8±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) =  3.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  124.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -34.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  12.6  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  39.93
       log Kow used: 3.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  622.62 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:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.103E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.73  (KowWin est)
  Log Kaw used:  -1.867  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.597
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2719
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0419  (months      )
   Biowin4 (Primary Survey Model) :   3.0831  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3437
   Biowin6 (MITI Non-Linear Model):   0.0510
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4372
 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):  1.56E+003 Pa (11.7 mm Hg)
  Log Koa (Koawin est  ): 5.597
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.92E-009 
       Octanol/air (Koa) model:  9.71E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.95E-008 
       Mackay model           :  1.54E-007 
       Octanol/air (Koa) model:  7.76E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.4080 E-12 cm3/molecule-sec
      Half-Life =    26.216 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.12E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  21.4
      Log Koc:  1.330 

 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 = 2.169 (BCF = 147.7)
       log Kow used: 3.73 (estimated)

 Volatilization from Water:
    Henry LC:  0.000332 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      3.641  hours
    Half-Life from Model Lake :      149.4  hours   (6.225 days)

 Removal In Wastewater Treatment:
    Total removal:              29.09  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    18.10  percent
    Total to Air:               10.78  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.35            629          1000       
   Water     8.43            1.44e+003    1000       
   Soil      86.9            2.88e+003    1000       
   Sediment  1.29            1.3e+004     0          
     Persistence Time: 1.42e+003 hr




                    

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