- Double-bond stereo
8-Benzoyl-2-{3-[(1Z)-1-buten-1-yl]-2-oxiranyl}-9-hydroxy-8-methoxy-3-methyl-1-oxa-7-azaspiro[4.4]non-2-ene-4,6-dione
O=C1/C(=C(\OC13C(=O)NC(OC)(C(=O)c2ccccc2)C3O)C4OC4\C=C/CC)C
InChI=1S/C22H23NO7/c1-4-5-11-14-16(29-14)15-12(2)17(24)21(30-15)19(26)22(28-3,23-20(21)27)18(25)13-9-7-6-8-10-13/h5-11,14,16,19,26H,4H2,1-3H3,(H,23,27)/b11-5-
UCUHTBUWKCQZNJ-WZUFQYTHSA-N
CSID:8177357, http://www.chemspider.com/Chemical-Structure.8177357.html (accessed 10:44, Mar 28, 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) = 3.79 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 606.22 (Adapted Stein & Brown method) Melting Pt (deg C): 262.22 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.37E-016 (Modified Grain method) Subcooled liquid VP: 9.35E-014 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): 1.451 log Kow used: 3.80 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Epoxides Vinyl/Allyl Ketones Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.96E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.885E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.79 (KowWin est) Log Kaw used: -19.096 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.886 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.2402 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2164 (months ) Biowin4 (Primary Survey Model) : 3.4796 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2865 Biowin6 (MITI Non-Linear Model): 0.0098 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.6411 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): 1.25E-011 Pa (9.35E-014 mm Hg) Log Koa (Koawin est ): 22.886 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.41E+005 Octanol/air (Koa) model: 1.89E+010 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 261.2632 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 268.8632 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 29.476 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 28.643 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 49.968746 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 56.968746 E-17 cm3/molecule-sec [Trans-] Half-Life = 33.025 Min (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 28.967 Min (at 7E11 mol/cm3) [Trans-isomer] Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 10 Log Koc: 1.000 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Ka (acid-catalyzed) at 25 deg C : 1.572E+006 L/mol-sec [cis-isomer] Total Ka (acid-catalyzed) at 25 deg C : 3.685E+005 L/mol-sec [trans-isomer] Ka Half-Life at pH 7: 4.410 seconds [cis-isomer] Ka Half-Life at pH 7: 18.810 seconds [trans-isomer] Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.382 (BCF = 24.11) log Kow used: 3.80 (estimated) Volatilization from Water: Henry LC: 1.96E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.074E+017 hours (2.531E+016 days) Half-Life from Model Lake : 6.626E+018 hours (2.761E+017 days) Removal In Wastewater Treatment: Total removal: 21.47 percent Total biodegradation: 0.25 percent Total sludge adsorption: 21.22 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 1.59e-007 0.353 1000 Water 8.76 1.44e+003 1000 Soil 89.7 2.88e+003 1000 Sediment 1.56 1.3e+004 0 Persistence Time: 2.88e+003 hr
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