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- Double-bond stereo
(9Z)-1-(1,3-Benzoxazol-2-yl)-9-octadecen-1-one
CCCCCCCC/C=C\CCCCCCCC(=O)C1=NC2=CC=CC=C2O1
InChI=1S/C25H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23(27)25-26-22-19-17-18-21-24(22)28-25/h9-10,17-19,21H,2-8,11-16,20H2,1H3/b10-9-
APIPEDDJLOMNRC-KTKRTIGZSA-N
CSID:8468831, http://www.chemspider.com/Chemical-Structure.8468831.html (accessed 22:54, May 2, 2024)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 8.79 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 477.79 (Adapted Stein & Brown method) Melting Pt (deg C): 195.40 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.61E-009 (Modified Grain method) Subcooled liquid VP: 9.96E-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): 0.0001195 log Kow used: 8.79 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00015655 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.02E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.800E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 8.79 (KowWin est) Log Kaw used: -5.380 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.170 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6802 Biowin2 (Non-Linear Model) : 0.2597 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6274 (weeks-months) Biowin4 (Primary Survey Model) : 3.5412 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4262 Biowin6 (MITI Non-Linear Model): 0.2415 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1180 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): 1.33E-005 Pa (9.96E-008 mm Hg) Log Koa (Koawin est ): 14.170 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.226 Octanol/air (Koa) model: 36.3 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.891 Mackay model : 0.948 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 86.2775 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 93.8775 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.488 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.367 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 13.000000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec [Trans-] Half-Life = 2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer] Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.919 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.225E+006 Log Koc: 6.718 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 = 0.500 (BCF = 3.162) log Kow used: 8.79 (estimated) Volatilization from Water: Henry LC: 1.02E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.124E+004 hours (468.5 days) Half-Life from Model Lake : 1.228E+005 hours (5118 days) Removal In Wastewater Treatment: Total removal: 94.03 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.25 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 0.0177 1.24 1000 Water 1.89 900 1000 Soil 28.8 1.8e+003 1000 Sediment 69.3 8.1e+003 0 Persistence Time: 3.14e+003 hr
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