Allyl heptylate C10H18O2 structure

C10H18O2 structure
Molecular Formula C10H18O2
Average mass 170.249 Da
Density 0.9±0.1 g/cm3
Boiling Point 214.0±9.0 °C at 760 mmHg
Flash Point 82.2±0.0 °C
Molar Refractivity 49.9±0.3 cm3
Polarizability 19.8±0.5 10-24cm3
Surface Tension 28.4±3.0 dyne/cm
Molar Volume 192.2±3.0 cm3
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Colourless to yellow liquid with sweet fruity pineapple odour and a slight banana hint Food and Agriculture Organization of the United Nations 2-Propenyl heptanoate
    • Safety:

      21/22-36/38 Alfa Aesar L10671
      26-36/37 Alfa Aesar L10671
      6.1 Alfa Aesar L10671
      DANGER: POISON, irritates skin, eyes, lungs Alfa Aesar L10671
      H302-H312-H315-H319 Alfa Aesar L10671
      HARMFUL / IRRITANT Alfa Aesar L10671
      P280-P305+P351+P338-P362-P301+P312-P312-P501a Alfa Aesar L10671
      Warning Alfa Aesar L10671
  • Gas Chromatography
    • Retention Index (Kovats):

      1173 (estimated with error: 47) NIST Spectra mainlib_118223, replib_160110, replib_284925
    • Retention Index (Normal Alkane):

      1156 (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: 142198; 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
      1180 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; CAS no: 142198; Active phase: HP-5; Carrier gas: He; Phase thickness: 1.05 um; Data type: Normal alkane RI; Authors: David, F.; Scanlan, F.; Sandra, P.; Szelewski, M., Analysis of essential oil compounds using retention time locked methods and retention time databases, 2002.) NIST Spectra nist ri
    • Retention Index (Linear):

      1160 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 60 C; End T: 280 C; CAS no: 142198; Active phase: ZB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Herbrand K.; Hammerschmidt F.J.; Brennecke S.; Liebig M.; Losing G.; Schmidt C.O.; Gatfield I.; Krammer G.; Bertram H.J., Identification of allyl esters in garlic cheese, J. Agric. Food Chem., 55, 2007, 7874-7878.) NIST Spectra nist ri
      1163 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Packed; Start T: 75 C; End T: 228 C; CAS no: 142198; Active phase: SE-30; Substrate: Celite; Data type: Linear RI; Authors: van den Dool, H.; Kratz, P. Dec., A generalization of the retention index system including linear temperature programmed gas-liquid partition chromatography, J. Chromatogr., 11, 1963, 463-471.) NIST Spectra nist ri
      1180 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 50 C; End T: 290 C; CAS no: 142198; Active phase: HP-5; Carrier gas: He; Phase thickness: 1.05 um; Data type: Linear RI; Authors: David, F.; Scanlan, F.; Sandra, P., Retention time locking in flavor analysis, 2000.) NIST Spectra nist ri
      1468 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 60 C; End T: 240 C; CAS no: 142198; Active phase: ZB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Herbrand K.; Hammerschmidt F.J.; Brennecke S.; Liebig M.; Losing G.; Schmidt C.O.; Gatfield I.; Krammer G.; Bertram H.J., Identification of allyl esters in garlic cheese, J. Agric. Food Chem., 55, 2007, 7874-7878.) NIST Spectra nist ri
      1463 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column type: Packed; Heat rate: 4.6 K/min; Start T: 75 C; End T: 228 C; CAS no: 142198; Active phase: Carbowax 20M; Substrate: Celite 545; Data type: Linear RI; Authors: van den Dool, H.; Kratz, P. Dec., A generalization of the retention index system including linear temperature programmed gas-liquid partition chromatography, J. Chromatogr., 11, 1963, 463-471.) 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: 214.0±9.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.4 mmHg at 25°C
Enthalpy of Vaporization: 45.0±3.0 kJ/mol
Flash Point: 82.2±0.0 °C
Index of Refraction: 1.432
Molar Refractivity: 49.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.65
ACD/LogD (pH 5.5): 3.71
ACD/BCF (pH 5.5): 385.84
ACD/KOC (pH 5.5): 2471.46
ACD/LogD (pH 7.4): 3.71
ACD/BCF (pH 7.4): 385.84
ACD/KOC (pH 7.4): 2471.46
Polar Surface Area: 26 Å2
Polarizability: 19.8±0.5 10-24cm3
Surface Tension: 28.4±3.0 dyne/cm
Molar Volume: 192.2±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) = 3.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 209.25 (Adapted Stein & Brown method)
 Melting Pt (deg C): -10.81 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.227 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 44.64
 log Kow used: 3.67 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 46.687 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 9.49E-004 atm-m3/mole
 Group Method: 9.09E-004 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 1.139E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 3.67 (KowWin est)
 Log Kaw used: -1.411 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 5.081
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.9491
 Biowin2 (Non-Linear Model) : 0.9985
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.2615 (days-weeks )
 Biowin4 (Primary Survey Model) : 4.1001 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.8648
 Biowin6 (MITI Non-Linear Model): 0.9393
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.5460
 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): 27.9 Pa (0.209 mm Hg)
 Log Koa (Koawin est ): 5.081
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.08E-007 
 Octanol/air (Koa) model: 2.96E-008 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 3.89E-006 
 Mackay model : 8.61E-006 
 Octanol/air (Koa) model: 2.37E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 33.7058 E-12 cm3/molecule-sec
 Half-Life = 0.317 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 3.808 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec
 Half-Life = 0.955 Days (at 7E11 mol/cm3)
 Half-Life = 22.920 Hrs
 Fraction sorbed to airborne particulates (phi): 6.25E-006 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 252.8
 Log Koc: 2.403 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Kb for pH > 8 at 25 deg C : 1.798E-001 L/mol-sec
 Kb Half-Life at pH 8: 44.625 days 
 Kb Half-Life at pH 7: 1.222 years 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 2.129 (BCF = 134.7)
 log Kow used: 3.67 (estimated)

 Volatilization from Water:
 Henry LC: 0.000909 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 2.172 hours
 Half-Life from Model Lake : 133.1 hours (5.546 days)

 Removal In Wastewater Treatment:
 Total removal: 38.67 percent
 Total biodegradation: 0.17 percent
 Total sludge adsorption: 15.25 percent
 Total to Air: 23.24 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 1.38 5.72 1000 
 Water 21.3 208 1000 
 Soil 76.4 416 1000 
 Sediment 0.889 1.87e+003 0 
 Persistence Time: 249 hr




 

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