methyl (3Z,5E)-6-(4-methoxyphenyl)-5-methyl-hexa-3,5-dienoate C15H18O3 structure

C15H18O3 structure
Molecular Formula C15H18O3
Average mass 246.302 Da
Density 1.1±0.1 g/cm3
Boiling Point 369.2±30.0 °C at 760 mmHg
Flash Point 154.6±19.2 °C
Molar Refractivity 73.7±0.3 cm3
Polarizability 29.2±0.5 10-24cm3
Surface Tension 36.3±3.0 dyne/cm
Molar Volume 233.8±3.0 cm3

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

Density: 1.1±0.1 g/cm3
Boiling Point: 369.2±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.6±3.0 kJ/mol
Flash Point: 154.6±19.2 °C
Index of Refraction: 1.543
Molar Refractivity: 73.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.43
ACD/LogD (pH 5.5): 2.96
ACD/BCF (pH 5.5): 104.23
ACD/KOC (pH 5.5): 968.47
ACD/LogD (pH 7.4): 2.96
ACD/BCF (pH 7.4): 104.23
ACD/KOC (pH 7.4): 968.47
Polar Surface Area: 36 Å2
Polarizability: 29.2±0.5 10-24cm3
Surface Tension: 36.3±3.0 dyne/cm
Molar Volume: 233.8±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) = 4.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 332.61 (Adapted Stein & Brown method)
 Melting Pt (deg C): 72.79 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.00012 (Modified Grain method)
 Subcooled liquid VP: 0.00034 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): 5.894
 log Kow used: 4.24 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 10.76 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.21E-006 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 6.598E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 4.24 (KowWin est)
 Log Kaw used: -4.306 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 8.546
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.9364
 Biowin2 (Non-Linear Model) : 0.9971
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.7370 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.7985 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.6204
 Biowin6 (MITI Non-Linear Model): 0.5592
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.3709
 Ready Biodegradability Prediction: NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
 Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 0.0453 Pa (0.00034 mm Hg)
 Log Koa (Koawin est ): 8.546
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 6.62E-005 
 Octanol/air (Koa) model: 8.63E-005 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.00238 
 Mackay model : 0.00527 
 Octanol/air (Koa) model: 0.00686 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 211.6899 E-12 cm3/molecule-sec
 Half-Life = 0.051 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 0.606 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 410.670013 E-17 cm3/molecule-sec
 Half-Life = 0.003 Days (at 7E11 mol/cm3)
 Half-Life = 4.018 Min
 Fraction sorbed to airborne particulates (phi): 0.00383 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 1869
 Log Koc: 3.272 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Kb for pH > 8 at 25 deg C : 2.083E-001 L/mol-sec
 Kb Half-Life at pH 8: 38.520 days 
 Kb Half-Life at pH 7: 1.055 years 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 2.567 (BCF = 369.4)
 log Kow used: 4.24 (estimated)

 Volatilization from Water:
 Henry LC: 1.21E-006 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 761 hours (31.71 days)
 Half-Life from Model Lake : 8433 hours (351.4 days)

 Removal In Wastewater Treatment:
 Total removal: 42.08 percent
 Total biodegradation: 0.41 percent
 Total sludge adsorption: 41.63 percent
 Total to Air: 0.04 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.00274 0.0635 1000 
 Water 16.4 900 1000 
 Soil 76.9 1.8e+003 1000 
 Sediment 6.75 8.1e+003 0 
 Persistence Time: 1.12e+003 hr


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