(9Z,11E,15Z)-13-Hydroxy-9,11,15-octadecatrienoic acid C18H30O3 structure

C18H30O3 structure
Molecular Formula C18H30O3
Average mass 294.429 Da
Density 1.0±0.1 g/cm3
Boiling Point 431.5±30.0 °C at 760 mmHg
Flash Point 228.9±21.1 °C
Molar Refractivity 88.7±0.3 cm3
Polarizability 35.2±0.5 10-24cm3
Surface Tension 38.7±3.0 dyne/cm
Molar Volume 299.0±3.0 cm3

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

Density: 1.0±0.1 g/cm3
Boiling Point: 431.5±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 79.3±6.0 kJ/mol
Flash Point: 228.9±21.1 °C
Index of Refraction: 1.505
Molar Refractivity: 88.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 0
ACD/LogP: 4.88
ACD/LogD (pH 5.5): 3.90
ACD/BCF (pH 5.5): 346.14
ACD/KOC (pH 5.5): 1355.95
ACD/LogD (pH 7.4): 2.10
ACD/BCF (pH 7.4): 5.55
ACD/KOC (pH 7.4): 21.74
Polar Surface Area: 58 Å2
Polarizability: 35.2±0.5 10-24cm3
Surface Tension: 38.7±3.0 dyne/cm
Molar Volume: 299.0±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) = 5.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 425.48 (Adapted Stein & Brown method)
 Melting Pt (deg C): 160.06 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 1.35E-009 (Modified Grain method)
 Subcooled liquid VP: 3.28E-008 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): 1.278
 log Kow used: 5.76 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 4.2624 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Surfactants-anionic-acid
 Vinyl/Allyl Alcohols-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.03E-009 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 4.092E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 5.76 (KowWin est)
 Log Kaw used: -7.376 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 13.136
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.9472
 Biowin2 (Non-Linear Model) : 0.9193
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.3714 (days-weeks )
 Biowin4 (Primary Survey Model) : 4.2070 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.6101
 Biowin6 (MITI Non-Linear Model): 0.5301
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.3852
 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): 4.37E-006 Pa (3.28E-008 mm Hg)
 Log Koa (Koawin est ): 13.136
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.686 
 Octanol/air (Koa) model: 3.36 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.961 
 Mackay model : 0.982 
 Octanol/air (Koa) model: 0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 218.7375 E-12 cm3/molecule-sec [Cis-isomer]
 OVERALL OH Rate Constant = 226.3375 E-12 cm3/molecule-sec [Trans-isomer]
 Half-Life = 0.587 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
 Half-Life = 0.567 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 45.000000 E-17 cm3/molecule-sec [Cis-]
 OVERALL Ozone Rate Constant = 52.000000 E-17 cm3/molecule-sec [Trans-]
 Half-Life = 0.611 Hrs (at 7E11 mol/cm3) [Cis-isomer]
 Half-Life = 0.529 Hrs (at 7E11 mol/cm3) [Trans-isomer]
 Reaction With Nitrate Radicals May Be Important!
 Fraction sorbed to airborne particulates (phi): 0.972 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 571.8
 Log Koc: 2.757 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 0.750 (BCF = 5.623)
 log Kow used: 5.76 (estimated)

 Volatilization from Water:
 Henry LC: 1.03E-009 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 9.754E+005 hours (4.064E+004 days)
 Half-Life from Model Lake : 1.064E+007 hours (4.434E+005 days)

 Removal In Wastewater Treatment:
 Total removal: 90.80 percent
 Total biodegradation: 0.76 percent
 Total sludge adsorption: 90.04 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 0.0394 0.402 1000 
 Water 13.1 208 1000 
 Soil 45.7 416 1000 
 Sediment 41.1 1.87e+003 0 
 Persistence Time: 460 hr




 

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