Dibutyl adipate C14H26O4 structure – Flashcards

Flashcard maker : Pat Coker

Molecular Formula C14H26O4
Average mass 258.354 Da
Density 1.0±0.1 g/cm3
Boiling Point 300.9±10.0 °C at 760 mmHg
Flash Point 135.0±17.4 °C
Molar Refractivity 70.5±0.3 cm3
Polarizability 27.9±0.5 10-24cm3
Surface Tension 32.9±3.0 dyne/cm
Molar Volume 266.6±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      -32 °C TCI A0655
      -32.4 °C Jean-Claude Bradley Open Melting Point Dataset 20579
      -32.4 °C LabNetwork LN00193853
    • Experimental Boiling Point:

      165 °C / 1.33 mmHg (419.2284 °C / 760 mmHg)
      LabNetwork LN00193853
    • Experimental Flash Point:

      166 °C LabNetwork LN00193853
  • Predicted Physico-chemical Properties
    • Predicted Melting Point:

      -32 °C TCI
      -32 °C TCI A0655
  • Gas Chromatography
    • Retention Index (Kovats):

      1747 (estimated with error: 47) NIST Spectra mainlib_132878, replib_232835
      1727 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column type: Packed; Start T: 150 C; CAS no: 105997; Active phase: OV-101; Substrate: Gas Chrom Q (80-100 mesh); Data type: Kovats RI; Authors: Delley, R.; Friedrich, K., System CG 72 von bevorzugten Trennflussigkeiten fur die Gas-Chromatographie, Chromatographia, 10(10), 1977, 593-600.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1727 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Start T: 150 C; CAS no: 105997; Active phase: OV-101; Carrier gas: Helium; Data type: Normal alkane RI; Authors: Lipp, S.V.; Krasnykh, E.L.; Levanova, S.V., Retention indices of symmetrical dicarboxylic acid esters, Rus. J. Anal. Chem., 63(4), 2008, 349-352, In original 383-387.) NIST Spectra nist ri
      1733 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Start T: 180 C; CAS no: 105997; Active phase: OV-101; Carrier gas: Helium; Data type: Normal alkane RI; Authors: Lipp, S.V.; Krasnykh, E.L.; Levanova, S.V., Retention indices of symmetrical dicarboxylic acid esters, Rus. J. Anal. Chem., 63(4), 2008, 349-352, In original 383-387.) NIST Spectra nist ri
      1734 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Start T: 170 C; CAS no: 105997; Active phase: OV-101; Carrier gas: Helium; Data type: Normal alkane RI; Authors: Lipp, S.V.; Krasnykh, E.L.; Levanova, S.V., Retention indices of symmetrical dicarboxylic acid esters, Rus. J. Anal. Chem., 63(4), 2008, 349-352, In original 383-387., Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Start T: 190 C; CAS no: 105997; Active phase: OV-101; Carrier gas: Helium; Data type: Normal alkane RI; Authors: Lipp, S.V.; Krasnykh, E.L.; Levanova, S.V., Retention indices of symmetrical dicarboxylic acid esters, Rus. J. Anal. Chem., 63(4), 2008, 349-352, In original 383-387., Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Start T: 200 C; CAS no: 105997; Active phase: OV-101; Carrier gas: Helium; Data type: Normal alkane RI; Authors: Lipp, S.V.; Krasnykh, E.L.; Levanova, S.V., Retention indices of symmetrical dicarboxylic acid esters, Rus. J. Anal. Chem., 63(4), 2008, 349-352, In original 383-387.) NIST Spectra nist ri
      1730 (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: 105997; 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
      1732 (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: 105997; 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
    • Retention Index (Linear):

      1731.6 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 40 C; End T: 325 C; CAS no: 105997; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Sun, G.; Stremple, P., Retention index characterization of flavor, fragrance, and many other compounds on DB-1 and DB-XLB, 2003.) NIST Spectra nist ri
      1731 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column length: 2 m; Column type: Packed; Heat rate: 10 K/min; Start T: 100 C; CAS no: 105997; Active phase: SE-30; Substrate: Chromosorb Q; Data type: Linear RI; Authors: Helaimia, F.; Messadi, D., Determination of linear programmed temperature gas chromatography retention indices for some plasticizers, C.R. Acad. Sci. Ser. 2:, 309, 1989, 37-42., Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Packed; Heat rate: 10 K/min; Start T: 100 C; End T: 340 C; CAS no: 105997; Active phase: SE-30; Carrier gas: N2; Substrate: Chromosorb Q; Data type: Linear RI; Authors: Messadi, D.; Vergnaud, J.-M., Quick identification and analysis of plasticizers in PVC by programmed-temperature gas chromatography using the best stationary phases, J. Appl. Polym. Sci., 24, 1979, 1215-1225.) NIST Spectra nist ri
      1754 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column length: 2 m; Column type: Packed; Heat rate: 10 K/min; Start T: 100 C; CAS no: 105997; Active phase: SE-30; Substrate: Chromosorb Q; Data type: Linear RI; Authors: Helaimia, F.; Messadi, D., Determination of linear programmed temperature gas chromatography retention indices for some plasticizers, C.R. Acad. Sci. Ser. 2:, 309, 1989, 37-42.) NIST Spectra nist ri
      1766 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.31 mm; Column length: 25 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 50 C; End T: 250 C; End time: 10 min; Start time: 1 min; CAS no: 105997; Active phase: 5 % Phenyl methyl siloxane; Phase thickness: 0.31 um; Data type: Linear RI; Authors: Guisto, R.; Smith, S.R.; Stuart, J.D., Gas chromatographic retention indices, mass, and infrared spectra of industrially important adipate esters, J. Chromatogr. Sci., 31, 1993, 225-230.) NIST Spectra nist ri

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

Density: 1.0±0.1 g/cm3
Boiling Point: 300.9±10.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 54.1±3.0 kJ/mol
Flash Point: 135.0±17.4 °C
Index of Refraction: 1.441
Molar Refractivity: 70.5±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 0
ACD/LogP: 4.22
ACD/LogD (pH 5.5): 3.67
ACD/BCF (pH 5.5): 363.15
ACD/KOC (pH 5.5): 2366.56
ACD/LogD (pH 7.4): 3.67
ACD/BCF (pH 7.4): 363.15
ACD/KOC (pH 7.4): 2366.56
Polar Surface Area: 53 Å2
Polarizability: 27.9±0.5 10-24cm3
Surface Tension: 32.9±3.0 dyne/cm
Molar Volume: 266.6±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) = 4.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 293.66 (Adapted Stein & Brown method)
 Melting Pt (deg C): -6.58 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.00273 (Modified Grain method)
 MP (exp database): -10.8 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 4.231
 log Kow used: 4.33 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 6.3126 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 5.35E-006 atm-m3/mole
 Group Method: 9.30E-007 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 2.193E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 4.33 (KowWin est)
 Log Kaw used: -3.660 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 7.990
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 1.1898
 Biowin2 (Non-Linear Model) : 1.0000
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.5053 (days-weeks )
 Biowin4 (Primary Survey Model) : 4.4710 (hours-days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 1.1260
 Biowin6 (MITI Non-Linear Model): 0.9865
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.6451
 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): 0.364 Pa (0.00273 mm Hg)
 Log Koa (Koawin est ): 7.990
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 8.24E-006 
 Octanol/air (Koa) model: 2.4E-005 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.000298 
 Mackay model : 0.000659 
 Octanol/air (Koa) model: 0.00192 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 12.6729 E-12 cm3/molecule-sec
 Half-Life = 0.844 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 10.128 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.000478 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 429.1
 Log Koc: 2.633 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Kb for pH > 8 at 25 deg C : 1.063E-001 L/mol-sec
 Kb Half-Life at pH 8: 75.431 days 
 Kb Half-Life at pH 7: 2.065 years 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 1.637 (BCF = 43.34)
 log Kow used: 4.33 (estimated)

 Volatilization from Water:
 Henry LC: 9.3E-007 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 1014 hours (42.23 days)
 Half-Life from Model Lake : 1.119E+004 hours (466.3 days)

 Removal In Wastewater Treatment:
 Total removal: 46.91 percent
 Total biodegradation: 0.45 percent
 Total sludge adsorption: 46.43 percent
 Total to Air: 0.03 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 2.28 20.3 1000 
 Water 25 208 1000 
 Soil 68.6 416 1000 
 Sediment 4.14 1.87e+003 0 
 Persistence Time: 308 hr




 

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