Benzyl butyl phthalate C19H20O4 structure

Flashcard maker : Lily Taylor

C19H20O4 structure
Molecular Formula C19H20O4
Average mass 312.360 Da
Density 1.1±0.1 g/cm3
Boiling Point 408.3±20.0 °C at 760 mmHg
Flash Point 198.3±20.2 °C
Molar Refractivity 88.2±0.3 cm3
Polarizability 35.0±0.5 10-24cm3
Surface Tension 43.8±3.0 dyne/cm
Molar Volume 275.4±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      230 °C Oxford University Chemical Safety Data (No longer updated)
      230 °C Jean-Claude Bradley Open Melting Point Dataset 15615
      230 °C Biosynth Q-101286
    • Experimental Boiling Point:

      370 °C Alfa Aesar
      370 °C Alfa Aesar B24769
      370 °C Biosynth Q-101286
      370 °C LabNetwork LN00226134
    • Experimental Flash Point:

      110 °C Alfa Aesar
      110 °C Alfa Aesar
      113 °C Biosynth Q-101286
      110 °F (43.3333 °C)
      Alfa Aesar B24769
      230 °C LabNetwork LN00226134
    • Experimental Gravity:

      20 g/mL Merck Millipore 3162
      20 g/l Merck Millipore 3162, 821030
      1.1 g/mL Alfa Aesar B24769
      113 g/mL Biosynth Q-101286
    • Experimental Refraction Index:

      1.54 Alfa Aesar B24769
  • Miscellaneous
    • Appearance:

      Minimize exposure. Oxford University Chemical Safety Data (No longer updated)
    • Stability:

      ORL RAT LD50 2500 mg kg-1, ORL-MUS LD50 2602 mg kg-1 Oxford University Chemical Safety Data (No longer updated)
    • Safety:

      53-45-60-61 Alfa Aesar B24769
      61-62-50/53 Alfa Aesar B24769
      9 Alfa Aesar B24769
      Danger Alfa Aesar B24769
      Danger Biosynth Q-101286
      GHS08; GHS09 Biosynth Q-101286
      H360; H410 Biosynth Q-101286
      H360Df-H400-H410 Alfa Aesar B24769
      http://ptcl.chem.ox.ac.uk/MSDS/BR/brij 58.html Oxford University Chemical Safety Data (No longer updated)
      P201; P273; P308+P313; P501 Biosynth Q-101286
      P281-P273-P308+P313-P391-P405-P501a Alfa Aesar B24769
      WARNING: Irreversible damage risk, protect skin/eyes/lungs. Alfa Aesar B24769
    • Target Organs:

      Others TargetMol T0640
    • Therapeutical Effect:

      plasticiser, suspect endocrine disruptor Microsource
      [00330087]
    • Compound Source:

      synthetic Microsource
      [00330087]
    • Bio Activity:

      Others TargetMol T0640
  • Gas Chromatography
    • Retention Index (Kovats):

      2411 (estimated with error: 47) NIST Spectra mainlib_70301, replib_228654, replib_114947, replib_163614
      2327 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 1.5 m; Column type: Packed; CAS no: 85687; Active phase: SE-30; Carrier gas: He; Substrate: Chromosorb G HP (80-100 mesh); Data type: Kovats RI; Authors: Ramsey, J.D.; Lee, T.D.; Osselton, M.D.; Moffat, A.C., Gas-liquid chromatographic retention indices of 296 non-drug substances on SE-30 or OV-1 likely to be encountered in toxicological analyses, J. Chromatogr., 184, 1980, 185-206.) NIST Spectra nist ri
    • Retention Index (Lee):

      378.4 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 8 K/min; Start T: 40 C; End T: 285 C; End time: 29.5 min; Start time: 3 min; CAS no: 85687; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Donnelly, J.R.; Abdel-Hamid, M.S.; Jeter, J.L.; Gurka, D.F., Application of gas chromatographic retention properties to the identification of environmental contaminants, J. Chromatogr., 642, 1993, 409-415.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      2290.6 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column length: 1.1 m; Column type: Packed; Heat rate: 8.5 K/min; Start T: 50 C; End T: 300 C; CAS no: 85687; Active phase: OV-101; Carrier gas: N2; Substrate: Chromosorb W HP; Data type: Normal alkane RI; Authors: Saxton, W.L., Emergence temperature indices and relative retention times of pesticides and industrial chemicals determined by linear programmed temperature gas chromatography, J. Chromatogr., 393, 1987, 175-194.) NIST Spectra nist ri
      2290 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Other; CAS no: 85687; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Ardrey, R.E.; Moffat, A.C., Gas-liquid chromatographic retention indices of 1318 substances of toxicological interest on SE-30 or OV-1 stationary phase, J. Chromatogr., 220, 1981, 195-252.) NIST Spectra nist ri
      2327 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Other; CAS no: 85687; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Ardrey, R.E.; Moffat, A.C., Gas-liquid chromatographic retention indices of 1318 substances of toxicological interest on SE-30 or OV-1 stationary phase, J. Chromatogr., 220, 1981, 195-252.) NIST Spectra nist ri
      2358.9 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 30 C; End T: 260 C; End time: 28 min; Start time: 2 min; CAS no: 85687; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Leffingwell, J.C.; Alford, E.D., Volatile constituents of Perique tobacco, Electron. J. Environ. Agric. Food Chem., 4(2), 2005, 899-915.) NIST Spectra nist ri
      2331.2 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 80C(1min) =>50C/min =>200C => 15C/min => 350C (2min); CAS no: 85687; Active phase: DB-5MS; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: George, C.; Prest, H., A new approach to the analysis of phthalate esters by GC/MS, 2003.) NIST Spectra nist ri
      2328.3 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.2 mm; Column length: 25 m; Column type: Capillary; Description: 100C(1min) => 30C/min=> 150C(2min) => 3C/min=> 205C => 10C/min =>260C(29min); CAS no: 85687; Active phase: SE-54; Phase thickness: 0.33 um; Data type: Normal alkane RI; Authors: Stan, H.-J., Pesticide residue analysis in foodstuffs applying capillary gas chromatography with mass spectrometric detection State-of-the-art use of modified DFG-multimethod S19 and automated data evaluation, J. Chromatogr. A, 892, 2000, 347-377.) NIST Spectra nist ri
      2306.6 (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: 15 K/min; Start T: 120 C; End T: 160 C; End time: 16 min; CAS no: 85687; Active phase: DB-5; Data type: Normal alkane RI; Authors: Lopez-Avila, V.; Milanes, J.; Beckert, W.F., Single-laboratory evaluation of method 8060 for the determination of phthalates in environmental samples, J. Ass. Offic. Anal. Chem, 74(5), 1991, 793-808.) NIST Spectra nist ri
      2340.7 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.53 mm; Column length: 30 m; Column type: Capillary; Description: 150 0C (0.5 min) ^ 3 0C/min -> 220 0C ^ 5 0C/min -> 275 0C (15 min); CAS no: 85687; Active phase: DB-5; Data type: Normal alkane RI; Authors: Lopez-Avila, V.; Milanes, J.; Beckert, W.F., Single-laboratory evaluation of method 8060 for the determination of phthalates in environmental samples, J. Ass. Offic. Anal. Chem, 74(5), 1991, 793-808.) NIST Spectra nist ri
      2350 (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: 85687; 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
      2320.9 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column length: 6 ft; Column type: Packed; Heat rate: 8 K/min; Start T: 100 C; End T: 330 C; End time: 8 min; Start time: 4 min; CAS no: 85687; Active phase: UCW-98; Substrate: Diatoport S; Data type: Normal alkane RI; Authors: Krishen, A., Programmed Temperature Gas Chromatography for Identification of Ester Plasticizers, Anal. Chem., 43(8), 1971, 1130-1132.) NIST Spectra nist ri

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

Density: 1.1±0.1 g/cm3
Boiling Point: 408.3±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.0±3.0 kJ/mol
Flash Point: 198.3±20.2 °C
Index of Refraction: 1.553
Molar Refractivity: 88.2±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 5.00
ACD/LogD (pH 5.5): 4.67
ACD/BCF (pH 5.5): 2096.23
ACD/KOC (pH 5.5): 8300.09
ACD/LogD (pH 7.4): 4.67
ACD/BCF (pH 7.4): 2096.23
ACD/KOC (pH 7.4): 8300.09
Polar Surface Area: 53 Å2
Polarizability: 35.0±0.5 10-24cm3
Surface Tension: 43.8±3.0 dyne/cm
Molar Volume: 275.4±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) = 4.84
 Log Kow (Exper. database match) = 4.73
 Exper. Ref: Ellington,JJ & Floyd,TL (1996)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 387.45 (Adapted Stein & Brown method)
 Melting Pt (deg C): 61.05 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 4.4E-005 (Modified Grain method)
 MP (exp database):  8 at 25 deg C : 1.585E-001 L/mol-sec
 Kb Half-Life at pH 8: 50.617 days 
 Kb Half-Life at pH 7: 1.386 years 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 2.942 (BCF = 875.2)
 log Kow used: 4.73 (expkow database)

 Volatilization from Water:
 Henry LC: 1.26E-006 atm-m3/mole (Henry experimental database)
 Half-Life from Model River: 823.1 hours (34.29 days)
 Half-Life from Model Lake : 9127 hours (380.3 days)

 Removal In Wastewater Treatment:
 Total removal: 67.36 percent
 Total biodegradation: 0.60 percent
 Total sludge adsorption: 66.73 percent
 Total to Air: 0.02 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 1.42 23.2 1000 
 Water 19.9 360 1000 
 Soil 66 720 1000 
 Sediment 12.7 3.24e+003 0 
 Persistence Time: 551 hr




 

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