Benzyl nonanoate C16H24O2 structure

C16H24O2 structure
Molecular Formula C16H24O2
Average mass 248.361 Da
Density 1.0±0.1 g/cm3
Boiling Point 328.7±11.0 °C at 760 mmHg
Flash Point 109.1±17.6 °C
Molar Refractivity 74.6±0.3 cm3
Polarizability 29.6±0.5 10-24cm3
Surface Tension 35.0±3.0 dyne/cm
Molar Volume 257.8±3.0 cm3
  • Gas Chromatography
    • Retention Index (Kovats):

      1856 (estimated with error: 47) NIST Spectra mainlib_285010, replib_67833
    • Retention Index (Normal Alkane):

      1823 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 6471665; Active phase: SE-30; Data type: Normal alkane RI; Authors: Vinogradov, B.A., Production, composition, properties and application of essential oils, 2004.) NIST Spectra nist ri
      1808 (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: 6471665; 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
      2362 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column type: Capillary; CAS no: 6471665; Active phase: Carbowax 20M; Data type: Normal alkane RI; Authors: Vinogradov, B.A., Production, composition, properties and application of essential oils, 2004.) 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: 328.7±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.1±3.0 kJ/mol
Flash Point: 109.1±17.6 °C
Index of Refraction: 1.491
Molar Refractivity: 74.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 5.65
ACD/LogD (pH 5.5): 5.83
ACD/BCF (pH 5.5): 15804.75
ACD/KOC (pH 5.5): 35243.54
ACD/LogD (pH 7.4): 5.83
ACD/BCF (pH 7.4): 15804.75
ACD/KOC (pH 7.4): 35243.54
Polar Surface Area: 26 Å2
Polarizability: 29.6±0.5 10-24cm3
Surface Tension: 35.0±3.0 dyne/cm
Molar Volume: 257.8±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) = 5.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 327.76 (Adapted Stein & Brown method)
 Melting Pt (deg C): 71.69 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.00016 (Modified Grain method)
 Subcooled liquid VP: 0.000441 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): 0.4678
 log Kow used: 5.52 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 0.24175 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.03E-004 atm-m3/mole
 Group Method: 1.69E-005 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 1.118E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 5.52 (KowWin est)
 Log Kaw used: -2.376 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 7.896
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 1.0400
 Biowin2 (Non-Linear Model) : 0.9993
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.1109 (weeks )
 Biowin4 (Primary Survey Model) : 3.9923 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.6487
 Biowin6 (MITI Non-Linear Model): 0.7865
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.5263
 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): 0.0588 Pa (0.000441 mm Hg)
 Log Koa (Koawin est ): 7.896
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 5.1E-005 
 Octanol/air (Koa) model: 1.93E-005 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.00184 
 Mackay model : 0.00407 
 Octanol/air (Koa) model: 0.00154 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 15.0769 E-12 cm3/molecule-sec
 Half-Life = 0.709 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 8.513 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.00295 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 1.017E+004
 Log Koc: 4.007 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Kb for pH > 8 at 25 deg C : 9.539E-002 L/mol-sec
 Kb Half-Life at pH 8: 84.097 days 
 Kb Half-Life at pH 7: 2.302 years 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 2.549 (BCF = 354.3)
 log Kow used: 5.52 (estimated)

 Volatilization from Water:
 Henry LC: 1.69E-005 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 56.21 hours (2.342 days)
 Half-Life from Model Lake : 745.3 hours (31.05 days)

 Removal In Wastewater Treatment:
 Total removal: 88.54 percent
 Total biodegradation: 0.75 percent
 Total sludge adsorption: 87.74 percent
 Total to Air: 0.06 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.917 17 1000 
 Water 12 360 1000 
 Soil 47.5 720 1000 
 Sediment 39.6 3.24e+003 0 
 Persistence Time: 732 hr




 

Click to predict properties on the Chemicalize site

x

Hi!
I'm Anna

Would you like to get such a paper? How about receiving a customized one?

Check it out