Dipropyl adipate C12H22O4 structure

C12H22O4 structure
Molecular Formula C12H22O4
Average mass 230.301 Da
Density 1.0±0.1 g/cm3
Boiling Point 274.3±8.0 °C at 760 mmHg
Flash Point 123.3±16.9 °C
Molar Refractivity 61.2±0.3 cm3
Polarizability 24.3±0.5 10-24cm3
Surface Tension 32.8±3.0 dyne/cm
Molar Volume 233.6±3.0 cm3
  • Experimental Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Kovats):

      1549 (estimated with error: 47) NIST Spectra mainlib_70730, replib_132330
      1545 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 1.5 m; Column type: Packed; CAS no: 106194; 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
      1554 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Packed; Heat rate: 6 K/min; Start T: 70 C; End T: 220 C; CAS no: 106194; Active phase: OV-101; Data type: Kovats RI; Authors: Alley, B.J.; Dykes, H.W.H., Gas-Liquid Chromatographic Determination of Nitrate Esters,Stabilizers and Plasticizers in Nitrocellulose-Base Propellants, J. Chromatogr., 71, 1972, 23-37.) NIST Spectra nist ri
      1569 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 2 m; Column type: Packed; Start T: 220 C; CAS no: 106194; 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):

      1543 (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: 106194; 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
      1544 (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: 130 C; CAS no: 106194; 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: 160 C; CAS no: 106194; 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
      1545 (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: 140 C; CAS no: 106194; 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: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Other; CAS no: 106194; 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
      1569 (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: 220 C; CAS no: 106194; 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
      1540 (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: 106194; 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):

      1577 (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: 106194; 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
      1588 (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: 8 K/min; Start T: 50 C; End T: 300 C; End time: 10 min; Start time: 1 min; CAS no: 106194; Active phase: 5 % Phenyl methyl siloxane; Phase thickness: 0.5 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: 274.3±8.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 51.3±3.0 kJ/mol
Flash Point: 123.3±16.9 °C
Index of Refraction: 1.437
Molar Refractivity: 61.2±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 0
ACD/LogP: 3.16
ACD/LogD (pH 5.5): 3.00
ACD/BCF (pH 5.5): 112.11
ACD/KOC (pH 5.5): 1020.35
ACD/LogD (pH 7.4): 3.00
ACD/BCF (pH 7.4): 112.11
ACD/KOC (pH 7.4): 1020.35
Polar Surface Area: 53 Å2
Polarizability: 24.3±0.5 10-24cm3
Surface Tension: 32.8±3.0 dyne/cm
Molar Volume: 233.6±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) = 3.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 261.71 (Adapted Stein & Brown method)
 Melting Pt (deg C): -27.17 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.00721 (Mean VP of Antoine & Grain methods)
 MP (exp database): -29.2 deg C
 BP (exp database): 274.5 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 41.65
 log Kow used: 3.35 (estimated)
 no-melting pt equation used
 Water Sol (Exper. database match) = 230 mg/L ( deg C)
 Exper. Ref: BEILSTEIN

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 66.731 mg/L
 Wat Sol (Exper. database match) = 230.00
 Exper. Ref: BEILSTEIN

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 3.03E-006 atm-m3/mole
 Group Method: 4.66E-007 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 5.246E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 3.35 (KowWin est)
 Log Kaw used: -3.907 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 7.257
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.9863
 Biowin2 (Non-Linear Model) : 0.9996
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.9706 (weeks )
 Biowin4 (Primary Survey Model) : 3.9734 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 1.1106
 Biowin6 (MITI Non-Linear Model): 0.9859
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 1.2286
 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): 0.997 Pa (0.00748 mm Hg)
 Log Koa (Koawin est ): 7.257
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 3.01E-006 
 Octanol/air (Koa) model: 4.44E-006 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.000109 
 Mackay model : 0.000241 
 Octanol/air (Koa) model: 0.000355 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 9.8468 E-12 cm3/molecule-sec
 Half-Life = 1.086 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 13.035 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.000175 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 126.2
 Log Koc: 2.101 

 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 = 1.881 (BCF = 75.96)
 log Kow used: 3.35 (estimated)

 Volatilization from Water:
 Henry LC: 4.66E-007 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 1908 hours (79.51 days)
 Half-Life from Model Lake : 2.094E+004 hours (872.7 days)

 Removal In Wastewater Treatment:
 Total removal: 10.07 percent
 Total biodegradation: 0.16 percent
 Total sludge adsorption: 9.88 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 1.53 26.1 1000 
 Water 23 360 1000 
 Soil 74.7 720 1000 
 Sediment 0.754 3.24e+003 0 
 Persistence Time: 512 hr




 

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