Dihexyl ether C12H26O structure

C12H26O structure
Molecular Formula C12H26O
Average mass 186.334 Da
Density 0.8±0.1 g/cm3
Boiling Point 222.9±8.0 °C at 760 mmHg
Flash Point 78.3±0.0 °C
Molar Refractivity 59.4±0.3 cm3
Polarizability 23.5±0.5 10-24cm3
Surface Tension 26.6±3.0 dyne/cm
Molar Volume 233.0±3.0 cm3
  • Experimental Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Kovats):

      1290 (estimated with error: 68) NIST Spectra mainlib_227981, replib_22284, replib_61572
      1264 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 160 C; CAS no: 112583; Active phase: Apiezon L; Substrate: Celite 545; Data type: Kovats RI; Authors: Bogoslovsky, Yu.N.; Anvaer, B.I.; Vigdergauz, M.S., Chromatographic constants in gas chromatography (in Russian), Standards Publ. House, Moscow, 1978, 192.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1269 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 112583; Active phase: SE-30; Data type: Normal alkane RI; Authors: Vinogradov, B.A., Production, composition, properties and application of essential oils, 2004.) NIST Spectra nist ri
      1265 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 80 C; End T: 260 C; CAS no: 112583; Active phase: Ultra-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Okumura, T., retention indices of environmental chemicals on methyl silicone capillary column, Journal of Environmental Chemistry (Japan), 1(2), 1991, 333-358.) NIST Spectra nist ri
      1349 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column type: Capillary; CAS no: 112583; Active phase: Carbowax 20M; Data type: Normal alkane RI; Authors: Vinogradov, B.A., Production, composition, properties and application of essential oils, 2004.) NIST Spectra nist ri
    • Retention Index (Linear):

      1265 (Program type: Complex; Column… (show more) class: Standard non-polar; Column diameter: 0.53 mm; Column length: 15 m; Column type: Capillary; Description: 40C(3min)=>8C/min=>200(1min)=>5C/min=>300C(25min); CAS no: 112583; Active phase: DB-1; Carrier gas: He; Phase thickness: 1 um; Data type: Linear RI; Authors: Peng, C.T., Prediction of retention indices. V. Influence of electronic effects and column polarity on retention index, J. Chromatogr. A, 903, 2000, 117-143.) NIST Spectra nist ri
      1228 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.30 mm; Column length: 22 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 60 C; End T: 250 C; CAS no: 112583; Active phase: SE-30; Carrier gas: N2; Phase thickness: 1.0 um; Data type: Linear RI; Authors: de Frutos, M.; Sanz, J.; Martinez-Castro, I., Characterization of artisanal cheeses by GC and GC/MS analysis of their medium volatility (SDE) fraction, J. Agric. Food Chem., 39(3), 1991, 524-530.) NIST Spectra nist ri
      1367 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.53 mm; Column length: 15 m; Column type: Capillary; Description: 40C(3min)=>5C/min=>220(1min)=>5C/min=>300C(25min); Heat rate: 5 K/min; Start T: 40 C; End T: 220 C; End time: 30 min; Start time: 3 min; CAS no: 112583; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 1 um; Data type: Linear RI; Authors: Peng, C.T., Prediction of retention indices. V. Influence of electronic effects and column polarity on retention index, J. Chromatogr. A, 903, 2000, 117-143.) NIST Spectra nist ri
      1368 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.53 mm; Column length: 15 m; Column type: Capillary; Description: 40C(3min)=>8C/min=>200(1min)=>5C/min=>300C(25min); Heat rate: 5 K/min; Start T: 40 C; End T: 220 C; End time: 30 min; Start time: 3 min; CAS no: 112583; Active phase: HP-Wax; Carrier gas: He; Phase thickness: 1 um; Data type: Linear RI; Authors: Peng, C.T., Prediction of retention indices. V. Influence of electronic effects and column polarity on retention index, J. Chromatogr. A, 903, 2000, 117-143., Program type: Ramp; Column cl… (show more) ass: Standard polar; Column length: 3.05 m; Column type: Packed; Heat rate: 8 K/min; Start T: 40 C; End T: 200 C; End time: 60 min; Start time: 4 min; CAS no: 112583; Active phase: Carbowax 20M; Substrate: Supelcoport; Data type: Linear RI; Authors: Peng, C.T.; Yang, Z.C.; Ding, S.F., Prediction of rentention idexes. II. Structure-retention index relationship on polar columns, J. Chromatogr., 586, 1991, 85-112.) NIST Spectra nist ri

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

Density: 0.8±0.1 g/cm3
Boiling Point: 222.9±8.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 44.1±3.0 kJ/mol
Flash Point: 78.3±0.0 °C
Index of Refraction: 1.424
Molar Refractivity: 59.4±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 5.23
ACD/LogD (pH 5.5): 4.98
ACD/BCF (pH 5.5): 3582.62
ACD/KOC (pH 5.5): 12181.23
ACD/LogD (pH 7.4): 4.98
ACD/BCF (pH 7.4): 3582.62
ACD/KOC (pH 7.4): 12181.23
Polar Surface Area: 9 Å2
Polarizability: 23.5±0.5 10-24cm3
Surface Tension: 26.6±3.0 dyne/cm
Molar Volume: 233.0±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) = 4.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 225.63 (Adapted Stein & Brown method)
 Melting Pt (deg C): -3.92 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.17 (Mean VP of Antoine & Grain methods)
 BP (exp database): 223 deg C
 VP (exp database): 4.61E-02 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 2.874
 log Kow used: 4.98 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 6.0449 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.47E-002 atm-m3/mole
 Group Method: 1.44E-002 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 1.450E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 4.98 (KowWin est)
 Log Kaw used: -0.221 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 5.201
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.5283
 Biowin2 (Non-Linear Model) : 0.6504
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.3754 (days-weeks )
 Biowin4 (Primary Survey Model) : 4.1073 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.6542
 Biowin6 (MITI Non-Linear Model): 0.7978
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.0441
 Ready Biodegradability Prediction: YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
 Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 6.15 Pa (0.0461 mm Hg)
 Log Koa (Koawin est ): 5.201
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 4.88E-007 
 Octanol/air (Koa) model: 3.9E-008 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1.76E-005 
 Mackay model : 3.9E-005 
 Octanol/air (Koa) model: 3.12E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 30.3417 E-12 cm3/molecule-sec
 Half-Life = 0.353 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 4.230 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 2.83E-005 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 588.5
 Log Koc: 2.770 

 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 = 2.133 (BCF = 135.9)
 log Kow used: 4.98 (estimated)

 Volatilization from Water:
 Henry LC: 0.0144 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 1.448 hours
 Half-Life from Model Lake : 130.3 hours (5.428 days)

 Removal In Wastewater Treatment:
 Total removal: 91.95 percent
 Total biodegradation: 0.33 percent
 Total sludge adsorption: 57.52 percent
 Total to Air: 34.10 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 1.78 8.46 1000 
 Water 17.3 208 1000 
 Soil 69.1 416 1000 
 Sediment 11.8 1.87e+003 0 
 Persistence Time: 279 hr




 

Click to predict properties on the Chemicalize site

x

Hi!
I'm Anna

Would you like to get such a paper? How about receiving a customized one?

Check it out