Hexyl nicotinate C12H17NO2 structure

C12H17NO2 structure
Molecular Formula C12H17NO2
Average mass 207.269 Da
Density 1.0±0.1 g/cm3
Boiling Point 329.1±0.0 °C at 760 mmHg
Flash Point 127.8±19.8 °C
Molar Refractivity 59.3±0.3 cm3
Polarizability 23.5±0.5 10-24cm3
Surface Tension 38.3±3.0 dyne/cm
Molar Volume 203.1±3.0 cm3
  • Gas Chromatography
    • Retention Index (Kovats):

      1551 (estimated with error: 89) NIST Spectra mainlib_230930, replib_73452, replib_299857
    • Retention Index (Linear):

      1593 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: .19 mm; Column length: 30 m; Column type: Capillary; Description: 50 C to 120 C at 5 C/min; 120 C to 290 C at 12 C/min; CAS no: 23597822; Active phase: 5 % Phenyl methyl siloxane; Data type: Linear RI; Authors: Zaikin, V.G., Personal Communication: Retention indices measured during the period 2001 to 2003, 2003.) 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: 329.1±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.2±3.0 kJ/mol
Flash Point: 127.8±19.8 °C
Index of Refraction: 1.496
Molar Refractivity: 59.3±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.54
ACD/LogD (pH 5.5): 3.55
ACD/BCF (pH 5.5): 295.33
ACD/KOC (pH 5.5): 2038.06
ACD/LogD (pH 7.4): 3.56
ACD/BCF (pH 7.4): 296.83
ACD/KOC (pH 7.4): 2048.45
Polar Surface Area: 39 Å2
Polarizability: 23.5±0.5 10-24cm3
Surface Tension: 38.3±3.0 dyne/cm
Molar Volume: 203.1±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) = 3.10
 Log Kow (Exper. database match) = 3.51
 Exper. Ref: Houk,J & Guy,RH (1988)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 292.30 (Adapted Stein & Brown method)
 Melting Pt (deg C): 74.57 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.000995 (Modified Grain method)
 BP (exp database): 147 @ 2 mm Hg deg C
 Subcooled liquid VP: 0.00293 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): 40.37
 log Kow used: 3.51 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 460 mg/L (25 deg C)
 Exper. Ref: BEILSTEIN

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 2004.9 mg/L
 Wat Sol (Exper. database match) = 460.00
 Exper. Ref: BEILSTEIN

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.87E-007 atm-m3/mole
 Group Method: 1.09E-007 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 6.722E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 3.51 (exp database)
 Log Kaw used: -5.117 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 8.627
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.7769
 Biowin2 (Non-Linear Model) : 0.9873
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.9655 (weeks )
 Biowin4 (Primary Survey Model) : 4.0280 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.6861
 Biowin6 (MITI Non-Linear Model): 0.7642
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.9999
 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): 0.391 Pa (0.00293 mm Hg)
 Log Koa (Koawin est ): 8.627
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 7.68E-006 
 Octanol/air (Koa) model: 0.000104 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.000277 
 Mackay model : 0.000614 
 Octanol/air (Koa) model: 0.00825 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 7.5130 E-12 cm3/molecule-sec
 Half-Life = 1.424 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 17.084 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.000446 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 1655
 Log Koc: 3.219 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Kb for pH > 8 at 25 deg C : 3.204E-002 L/mol-sec
 Kb Half-Life at pH 8: 250.370 days 
 Kb Half-Life at pH 7: 6.855 years 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 2.003 (BCF = 100.6)
 log Kow used: 3.51 (expkow database)

 Volatilization from Water:
 Henry LC: 1.09E-007 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 7735 hours (322.3 days)
 Half-Life from Model Lake : 8.45E+004 hours (3521 days)

 Removal In Wastewater Treatment:
 Total removal: 13.27 percent
 Total biodegradation: 0.19 percent
 Total sludge adsorption: 13.07 percent
 Total to Air: 0.01 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 1 34.2 1000 
 Water 19.7 360 1000 
 Soil 78.4 720 1000 
 Sediment 0.893 3.24e+003 0 
 Persistence Time: 611 hr


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