- Double-bond stereo
(6E)-6-(1,3-Benzoxazol-2(3H)-ylidene)-2,4-cyclohexadien-1-one
c1ccc2c(c1)N/C(=C\3/C=CC=CC3=O)/O2
InChI=1S/C13H9NO2/c15-11-7-3-1-5-9(11)13-14-10-6-2-4-8-12(10)16-13/h1-8,14H/b13-9+
UWUSYRFTCSSHAJ-UKTHLTGXSA-N
CSID:4482221, http://www.chemspider.com/Chemical-Structure.4482221.html (accessed 01:40, Oct 3, 2023)
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) = 1.64 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 361.95 (Adapted Stein & Brown method) Melting Pt (deg C): 130.74 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.99E-006 (Modified Grain method) Subcooled liquid VP: 6.86E-005 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): 1519 log Kow used: 1.64 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 351.71 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.21E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.096E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.64 (KowWin est) Log Kaw used: -6.882 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.522 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5520 Biowin2 (Non-Linear Model) : 0.4744 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5168 (weeks-months) Biowin4 (Primary Survey Model) : 3.4895 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2967 Biowin6 (MITI Non-Linear Model): 0.1143 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3314 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): 0.00915 Pa (6.86E-005 mm Hg) Log Koa (Koawin est ): 8.522 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000328 Octanol/air (Koa) model: 8.17E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0117 Mackay model : 0.0256 Octanol/air (Koa) model: 0.00649 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 92.8975 E-12 cm3/molecule-sec Half-Life = 0.115 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.382 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 4.225000 E-17 cm3/molecule-sec Half-Life = 0.271 Days (at 7E11 mol/cm3) Half-Life = 6.510 Hrs Fraction sorbed to airborne particulates (phi): 0.0186 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 100.4 Log Koc: 2.002 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 = 0.564 (BCF = 3.662) log Kow used: 1.64 (estimated) Volatilization from Water: Henry LC: 3.21E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.651E+005 hours (1.105E+004 days) Half-Life from Model Lake : 2.892E+006 hours (1.205E+005 days) Removal In Wastewater Treatment: Total removal: 2.02 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.93 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 0.0278 1.94 1000 Water 31.8 900 1000 Soil 68.1 1.8e+003 1000 Sediment 0.0878 8.1e+003 0 Persistence Time: 1.08e+003 hr
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