Dipropyl phthalate C14H18O4 structure

C14H18O4 structure
Molecular Formula C14H18O4
Average mass 250.290 Da
Density 1.1±0.1 g/cm3
Boiling Point 317.3±10.0 °C at 760 mmHg
Flash Point 166.3±8.5 °C
Molar Refractivity 68.3±0.3 cm3
Polarizability 27.1±0.5 10-24cm3
Surface Tension 38.5±3.0 dyne/cm
Molar Volume 231.2±3.0 cm3
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

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      62-51/53 Alfa Aesar B24056
      9 Alfa Aesar B24056
      H361-H411 Alfa Aesar B24056
      P281-P273-P308+P313-P391-P405-P501a Alfa Aesar B24056
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  • Gas Chromatography
    • Retention Index (Kovats):

      1838 (estimated with error: 47) NIST Spectra mainlib_135218, replib_232817, replib_379564, replib_12144
      1743 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 1.5 m; Column type: Packed; CAS no: 131168; 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
      1756 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.3 mm; Column length: 50 m; Column type: Capillary; Start T: 230 C; CAS no: 131168; Active phase: OV-101; Carrier gas: H2; Phase thickness: 0.35 um; Data type: Kovats RI; Authors: Friocourt, M.P.; Berthou, F.; Picart, D.; Dreano, Y.; Floch, H.H., Glass Capillary Column Gas Chromatography of Phthalate Esters, J. Chromatogr., 172, 1979, 261-271., Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.3 mm; Column length: 50 m; Column type: Capillary; Start T: 230 C; CAS no: 131168; Active phase: OV-101; Carrier gas: N2; Phase thickness: 0.35 um; Data type: Kovats RI; Authors: Friocourt, M.P.; Berthou, F.; Picart, D.; Dreano, Y.; Floch, H.H., Glass Capillary Column Gas Chromatography of Phthalate Esters, J. Chromatogr., 172, 1979, 261-271.) NIST Spectra nist ri
      1758 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.3 mm; Column length: 42 m; Column type: Capillary; Start T: 250 C; CAS no: 131168; Active phase: SE-30; Carrier gas: He; Phase thickness: 0.39 um; Data type: Kovats RI; Authors: Friocourt, M.P.; Berthou, F.; Picart, D.; Dreano, Y.; Floch, H.H., Glass Capillary Column Gas Chromatography of Phthalate Esters, J. Chromatogr., 172, 1979, 261-271.) NIST Spectra nist ri
      1760 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 2 m; Column type: Packed; Start T: 220 C; CAS no: 131168; Active phase: SE-30; Data type: Kovats RI; Authors: Zulaica, J.; Guiochon, G., Separation et identification de di-esters aliphatiques et aromatiques et de trimesters phosphoriques par chromatographie en phase gazeuse, Bull. Soc. Chim. Fr., 6, 1963, 1242-1252.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1746 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Other; CAS no: 131168; 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
      1758 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column type: Capillary; CAS no: 131168; Active phase: Squalane; Data type: Normal alkane RI; Authors: Chen, H.-F., Quantitative prediction of gas chromatography retention indices with support vector machines, radial basis neutral networks and multiple linear regression, Anal. Chim. Acta, 609, 2008, 24-36.) NIST Spectra nist ri
      1753.3 (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: 131168; 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
    • Retention Index (Linear):

      1733.62 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; Heat rate: 6 K/min; Start T: 170 C; CAS no: 131168; Active phase: SP-2100; Carrier gas: H2; Data type: Linear RI; Authors: Podmaniczky, L.; Szepesy, L.; Lakszner, K.; Schomburg, G., Determination of Retention Indices in LPTGC, Chromatographia, 21(7), 1986, 387-391.) NIST Spectra nist ri
      1735.23 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; Heat rate: 4 K/min; Start T: 170 C; CAS no: 131168; Active phase: SP-2100; Carrier gas: H2; Data type: Linear RI; Authors: Podmaniczky, L.; Szepesy, L.; Lakszner, K.; Schomburg, G., Determination of Retention Indices in LPTGC, Chromatographia, 21(7), 1986, 387-391.) NIST Spectra nist ri
      1735.27 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; Heat rate: 2 K/min; Start T: 170 C; CAS no: 131168; Active phase: SP-2100; Carrier gas: H2; Data type: Linear RI; Authors: Podmaniczky, L.; Szepesy, L.; Lakszner, K.; Schomburg, G., Determination of Retention Indices in LPTGC, Chromatographia, 21(7), 1986, 387-391.) NIST Spectra nist ri
      1735.96 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; Heat rate: 4 K/min; Start T: 170 C; CAS no: 131168; Active phase: CP Sil 5 CB; Carrier gas: H2; Data type: Linear RI; Authors: Podmaniczky, L.; Szepesy, L.; Lakszner, K.; Schomburg, G., Determination of Retention Indices in LPTGC, Chromatographia, 21(7), 1986, 387-391.) NIST Spectra nist ri
      1742.96 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; Heat rate: 6 K/min; Start T: 170 C; CAS no: 131168; Active phase: SP-2100; Carrier gas: H2; Data type: Linear RI; Authors: Podmaniczky, L.; Szepesy, L.; Lakszner, K.; Schomburg, G., Determination of Retention Indices in LPTGC, Chromatographia, 21(7), 1986, 387-391.) NIST Spectra nist ri
      1743.56 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; Heat rate: 2 K/min; Start T: 170 C; CAS no: 131168; Active phase: SP-2100; Carrier gas: H2; Data type: Linear RI; Authors: Podmaniczky, L.; Szepesy, L.; Lakszner, K.; Schomburg, G., Determination of Retention Indices in LPTGC, Chromatographia, 21(7), 1986, 387-391.) NIST Spectra nist ri
      1745.58 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; Heat rate: 4 K/min; Start T: 170 C; CAS no: 131168; Active phase: SP-2100; Carrier gas: H2; Data type: Linear RI; Authors: Podmaniczky, L.; Szepesy, L.; Lakszner, K.; Schomburg, G., Determination of Retention Indices in LPTGC, Chromatographia, 21(7), 1986, 387-391.) 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: 317.3±10.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 55.9±3.0 kJ/mol
Flash Point: 166.3±8.5 °C
Index of Refraction: 1.503
Molar Refractivity: 68.3±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.76
ACD/LogD (pH 5.5): 3.87
ACD/BCF (pH 5.5): 514.15
ACD/KOC (pH 5.5): 3035.31
ACD/LogD (pH 7.4): 3.87
ACD/BCF (pH 7.4): 514.15
ACD/KOC (pH 7.4): 3035.31
Polar Surface Area: 53 Å2
Polarizability: 27.1±0.5 10-24cm3
Surface Tension: 38.5±3.0 dyne/cm
Molar Volume: 231.2±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) = 3.63
 Log Kow (Exper. database match) = 3.27
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 311.82 (Adapted Stein & Brown method)
 Melting Pt (deg C): 18.19 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.000767 (Modified Grain method)
 BP (exp database): 317.5 deg C
 VP (exp database): 1.32E-04 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 37.99
 log Kow used: 3.27 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 108 mg/L (20 deg C)
 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 68.368 mg/L
 Wat Sol (Exper. database match) = 108.00
 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 6.95E-007 atm-m3/mole
 Group Method: 2.23E-007 atm-m3/mole
 Exper Database: 4.03E-07 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 6.649E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 3.27 (exp database)
 Log Kaw used: -4.783 (exp database)
 Log Koa (KOAWIN v1.10 estimate): 8.053
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.9767
 Biowin2 (Non-Linear Model) : 0.9995
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.9265 (weeks )
 Biowin4 (Primary Survey Model) : 3.9445 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.8863
 Biowin6 (MITI Non-Linear Model): 0.9191
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.7429
 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): 0.0176 Pa (0.000132 mm Hg)
 Log Koa (Koawin est ): 8.053
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.00017 
 Octanol/air (Koa) model: 2.77E-005 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.00612 
 Mackay model : 0.0135 
 Octanol/air (Koa) model: 0.00221 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 6.4509 E-12 cm3/molecule-sec
 Half-Life = 1.658 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 19.897 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.00979 (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 : 6.408E-002 L/mol-sec
 Kb Half-Life at pH 8: 125.185 days 
 Kb Half-Life at pH 7: 3.427 years 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 1.818 (BCF = 65.75)
 log Kow used: 3.27 (expkow database)

 Volatilization from Water:
 Henry LC: 4.03E-007 atm-m3/mole (Henry experimental database)
 Half-Life from Model River: 2300 hours (95.84 days)
 Half-Life from Model Lake : 2.522E+004 hours (1051 days)

 Removal In Wastewater Treatment:
 Total removal: 8.78 percent
 Total biodegradation: 0.15 percent
 Total sludge adsorption: 8.61 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 1.82 39.8 1000 
 Water 22.4 360 1000 
 Soil 75.2 720 1000 
 Sediment 0.627 3.24e+003 0 
 Persistence Time: 532 hr




 

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