8-Hydroxy-1-heptadecene-4,6-diyn-3-yl acetate C19H28O3 structure

C19H28O3 structure
Molecular Formula C19H28O3
Average mass 304.424 Da
Density 1.0±0.1 g/cm3
Boiling Point 434.2±45.0 °C at 760 mmHg
Flash Point 169.4±21.5 °C
Molar Refractivity 89.0±0.3 cm3
Polarizability 35.3±0.5 10-24cm3
Surface Tension 40.2±3.0 dyne/cm
Molar Volume 305.6±3.0 cm3

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

Density: 1.0±0.1 g/cm3
Boiling Point: 434.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 79.7±6.0 kJ/mol
Flash Point: 169.4±21.5 °C
Index of Refraction: 1.494
Molar Refractivity: 89.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 1
ACD/LogP: 7.05
ACD/LogD (pH 5.5): 6.36
ACD/BCF (pH 5.5): 39934.29
ACD/KOC (pH 5.5): 68426.85
ACD/LogD (pH 7.4): 6.36
ACD/BCF (pH 7.4): 39934.07
ACD/KOC (pH 7.4): 68426.47
Polar Surface Area: 47 Å2
Polarizability: 35.3±0.5 10-24cm3
Surface Tension: 40.2±3.0 dyne/cm
Molar Volume: 305.6±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) = 5.58
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 390.64 (Adapted Stein & Brown method)
Melting Pt (deg C): 154.41 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.66E-008 (Modified Grain method)
Subcooled liquid VP: 3.48E-007 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): 0.6364
log Kow used: 5.58 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.62679 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Esters
Propargyl Alc-hindered
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 1.25E-008 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 1.045E-008 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.58 (KowWin est)
Log Kaw used: -6.292 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 11.872
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0440
Biowin2 (Non-Linear Model) : 0.9968
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1249 (weeks )
Biowin4 (Primary Survey Model) : 4.0360 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6247
Biowin6 (MITI Non-Linear Model): 0.6337
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3195
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): 4.64E-005 Pa (3.48E-007 mm Hg)
Log Koa (Koawin est ): 11.872
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0647 
Octanol/air (Koa) model: 0.183 
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.7 
Mackay model : 0.838 
Octanol/air (Koa) model: 0.936 
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 119.3453 E-12 cm3/molecule-sec
Half-Life = 0.090 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.075 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.206000 E-17 cm3/molecule-sec
Half-Life = 0.950 Days (at 7E11 mol/cm3)
Half-Life = 22.806 Hrs
Fraction sorbed to airborne particulates (phi): 0.769 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 2686
Log Koc: 3.429 
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
Total Kb for pH > 8 at 25 deg C : 9.082E-002 L/mol-sec
Kb Half-Life at pH 8: 88.325 days 
Kb Half-Life at pH 7: 2.418 years 
Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
Log BCF from regression-based method = 2.600 (BCF = 398.4)
log Kow used: 5.58 (estimated)
Volatilization from Water:
Henry LC: 1.25E-008 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 8.173E+004 hours (3405 days)
Half-Life from Model Lake : 8.917E+005 hours (3.715E+004 days)
Removal In Wastewater Treatment:
Total removal: 89.21 percent
Total biodegradation: 0.75 percent
Total sludge adsorption: 88.46 percent
Total to Air: 0.00 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0932 1.97 1000 
Water 10.9 360 1000 
Soil 48.7 720 1000 
Sediment 40.3 3.24e+003 0 
Persistence Time: 819 hr

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