Diisobutyl Ether C8H18O structure – Flashcards

Flashcard maker : Jazzlyn Sampson

C8H18O structure
Molecular Formula C8H18O
Average mass 130.228 Da
Density 0.8±0.1 g/cm3
Boiling Point 123.3±8.0 °C at 760 mmHg
Flash Point 8.9±0.0 °C
Molar Refractivity 40.8±0.3 cm3
Polarizability 16.2±0.5 10-24cm3
Surface Tension 22.4±3.0 dyne/cm
Molar Volume 167.7±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Miscellaneous
    • Stability:

      Flammable. Incompatible with strong oxidizing agents. Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      Treat as potentially harmful. Oxford University Chemical Safety Data (No longer updated) More details
  • Gas Chromatography
    • Retention Index (Kovats):

      764 (estimated with error: 68) NIST Spectra mainlib_230221, replib_2842, replib_291705
    • Retention Index (Normal Alkane):

      811 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 628557; Active phase: OV-1; Data type: Normal alkane RI; Authors: Ramsey, J.D.; Flanagan, R.J., Detection and Identification of Volatile Organic Compounds in Blood by Headspace Gas Chromatography as an Aid to the Diagnosis of Solvent Abuse, J. Chromatogr., 240, 1982, 423-444.) NIST Spectra nist ri
      808 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.20 mm; Column length: 25 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 40 C; End T: 270 C; End time: 15 min; Start time: 1 min; CAS no: 628557; Active phase: DB-5; Carrier gas: Helium; Phase thickness: 0.33 um; Data type: Normal alkane RI; Authors: Savel’eva, E.I.; Zenkevich, I.G.; Radilov, A.S., Identification the Products of Chemical Neutralization of O-Isobutyl-S-(2-diethylaminoethyl)methylthiophosphonate in the Composition of Bitumen-Salt Matrices, Zh. Anal. Khim. (Rus.), 58(2), 2003, 135-145, In original 135-145.) NIST Spectra nist ri
      969 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column type: Capillary; CAS no: 628557; Active phase: Carbowax 20M; Data type: Normal alkane RI; Authors: Ramsey, J.D.; Flanagan, R.J., Detection and Identification of Volatile Organic Compounds in Blood by Headspace Gas Chromatography as an Aid to the Diagnosis of Solvent Abuse, J. Chromatogr., 240, 1982, 423-444.) 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: 123.3±8.0 °C at 760 mmHg
Vapour Pressure: 16.2±0.2 mmHg at 25°C
Enthalpy of Vaporization: 34.6±3.0 kJ/mol
Flash Point: 8.9±0.0 °C
Index of Refraction: 1.401
Molar Refractivity: 40.8±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.74
ACD/LogD (pH 5.5): 2.87
ACD/BCF (pH 5.5): 88.91
ACD/KOC (pH 5.5): 864.32
ACD/LogD (pH 7.4): 2.87
ACD/BCF (pH 7.4): 88.91
ACD/KOC (pH 7.4): 864.32
Polar Surface Area: 9 Å2
Polarizability: 16.2±0.5 10-24cm3
Surface Tension: 22.4±3.0 dyne/cm
Molar Volume: 167.7±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) = 2.87
 Log Kow (Exper. database match) = 2.78
 Exper. Ref: Funasaki,N et al. (1985)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 115.98 (Adapted Stein & Brown method)
 Melting Pt (deg C): -73.48 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 16.5 (Mean VP of Antoine & Grain methods)
 BP (exp database): 123 deg C
 VP (exp database): 1.54E+01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 387.7
 log Kow used: 2.78 (expkow database)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1668.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 4.72E-003 atm-m3/mole
 Group Method: 5.23E-003 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 7.293E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.78 (exp database)
 Log Kaw used: -0.715 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 3.495
 Log Koa (experimental database): 3.400

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.3382
 Biowin2 (Non-Linear Model) : 0.0936
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.9027 (weeks )
 Biowin4 (Primary Survey Model) : 3.6501 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.3253
 Biowin6 (MITI Non-Linear Model): 0.3534
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.0192
 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): 2.05E+003 Pa (15.4 mm Hg)
 Log Koa (Exp database): 3.400
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.46E-009 
 Octanol/air (Koa) model: 6.17E-010 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 5.28E-008 
 Mackay model : 1.17E-007 
 Octanol/air (Koa) model: 4.93E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 28.2647 E-12 cm3/molecule-sec
 Half-Life = 0.378 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 4.541 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 8.48E-008 (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 = 1.441 (BCF = 27.58)
 log Kow used: 2.78 (expkow database)

 Volatilization from Water:
 Henry LC: 0.00523 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 1.292 hours
 Half-Life from Model Lake : 109.8 hours (4.574 days)

 Removal In Wastewater Treatment:
 Total removal: 68.03 percent
 Total biodegradation: 0.05 percent
 Total sludge adsorption: 2.45 percent
 Total to Air: 65.53 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 6.21 9.87 1000 
 Water 42.5 360 1000 
 Soil 50.8 720 1000 
 Sediment 0.476 3.24e+003 0 
 Persistence Time: 149 hr




 

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