Tetradecyl acrylate C17H32O2 structure

C17H32O2 structure
Molecular Formula C17H32O2
Average mass 268.435 Da
Density 0.9±0.1 g/cm3
Boiling Point 339.3±11.0 °C at 760 mmHg
Flash Point 125.4±12.6 °C
Molar Refractivity 82.3±0.3 cm3
Polarizability 32.6±0.5 10-24cm3
Surface Tension 30.3±3.0 dyne/cm
Molar Volume 307.7±3.0 cm3
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Kovats):

      1868 (estimated with error: 47) NIST Spectra mainlib_245639
      1876 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.28 mm; Column length: 19 m; Column type: Capillary; Start T: 200 C; CAS no: 21643425; Active phase: OV-101; Carrier gas: N2; Data type: Kovats RI; Authors: Horna, A.; Taborsky, J.; Dufka, O.; Matousek, P.; Churacek, J., Chromatography of monomers. II. Glass capillary gas chromatography of C1-C18 alkyl esters of acrylic and methacrylic acids, J. Chromatogr., 325, 1985, 367-378.) NIST Spectra nist ri
      2201 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column diameter: 0.23 mm; Column length: 46 m; Column type: Capillary; Start T: 200 C; CAS no: 21643425; Active phase: SP-1000; Carrier gas: N2; Data type: Kovats RI; Authors: Horna, A.; Taborsky, J.; Dufka, O.; Matousek, P.; Churacek, J., Chromatography of monomers. II. Glass capillary gas chromatography of C1-C18 alkyl esters of acrylic and methacrylic acids, J. Chromatogr., 325, 1985, 367-378.) NIST Spectra nist ri

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

Density: 0.9±0.1 g/cm3
Boiling Point: 339.3±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 58.3±3.0 kJ/mol
Flash Point: 125.4±12.6 °C
Index of Refraction: 1.448
Molar Refractivity: 82.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 1
ACD/LogP: 7.70
ACD/LogD (pH 5.5): 7.28
ACD/BCF (pH 5.5): 200271.02
ACD/KOC (pH 5.5): 217007.09
ACD/LogD (pH 7.4): 7.28
ACD/BCF (pH 7.4): 200271.02
ACD/KOC (pH 7.4): 217007.09
Polar Surface Area: 26 Å2
Polarizability: 32.6±0.5 10-24cm3
Surface Tension: 30.3±3.0 dyne/cm
Molar Volume: 307.7±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) = 7.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 323.51 (Adapted Stein & Brown method)
 Melting Pt (deg C): 62.00 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.000251 (Modified Grain method)
 Subcooled liquid VP: 0.000555 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 0.01573
 log Kow used: 7.11 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 0.012818 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 3.68E-003 atm-m3/mole
 Group Method: 3.97E-003 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 5.636E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 7.11 (KowWin est)
 Log Kaw used: -0.823 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 7.933
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.9024
 Biowin2 (Non-Linear Model) : 0.9941
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.0445 (weeks )
 Biowin4 (Primary Survey Model) : 3.9585 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.9186
 Biowin6 (MITI Non-Linear Model): 0.9484
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.7279
 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): 0.074 Pa (0.000555 mm Hg)
 Log Koa (Koawin est ): 7.933
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 4.05E-005 
 Octanol/air (Koa) model: 2.1E-005 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.00146 
 Mackay model : 0.00323 
 Octanol/air (Koa) model: 0.00168 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 27.9027 E-12 cm3/molecule-sec
 Half-Life = 0.383 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 4.600 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec
 Half-Life = 6.549 Days (at 7E11 mol/cm3)
 Fraction sorbed to airborne particulates (phi): 0.00235 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 1.836E+004
 Log Koc: 4.264 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Kb for pH > 8 at 25 deg C : 9.224E-003 L/mol-sec
 Kb Half-Life at pH 8: 2.381 years 
 Kb Half-Life at pH 7: 23.812 years 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 3.156 (BCF = 1434)
 log Kow used: 7.11 (estimated)

 Volatilization from Water:
 Henry LC: 0.00397 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 1.914 hours
 Half-Life from Model Lake : 158.3 hours (6.594 days)

 Removal In Wastewater Treatment:
 Total removal: 93.92 percent
 Total biodegradation: 0.77 percent
 Total sludge adsorption: 92.91 percent
 Total to Air: 0.23 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.326 8.69 1000 
 Water 4.06 360 1000 
 Soil 29.4 720 1000 
 Sediment 66.2 3.24e+003 0 
 Persistence Time: 1.18e+003 hr




 

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