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- Double-bond stereo
N~2~-[(2E,4E)-4-(2-Hexyl-2,3,4,4a-tetrahydrocyclopenta[b]oxireno[c]pyridin-7(1aH)-ylidene)-2-butenoyl]glutamine
O=C(O)C(NC(=O)\C=C\C=C1/C=C\C2NCC(C3OC123)CCCCCC)CCC(=O)N
InChI=1S/C23H33N3O5/c1-2-3-4-5-7-15-14-25-18-12-10-16(23(18)21(15)31-23)8-6-9-20(28)26-17(22(29)30)11-13-19(24)27/h6,8-10,12,15,17-18,21,25H,2-5,7,11,13-14H2,1H3,(H2,24,27)(H,26,28)(H,29,30)/b9-6+,16-8+
GUSMHFARJHQRFN-HDNAFYBMSA-N
CSID:8021355, http://www.chemspider.com/Chemical-Structure.8021355.html (accessed 05:10, Jul 8, 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) = 1.40 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 711.90 (Adapted Stein & Brown method) Melting Pt (deg C): 337.88 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.23E-017 (Modified Grain method) Subcooled liquid VP: 8.01E-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): 124.9 log Kow used: 1.40 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 63255 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines-acid Epoxides-acid Vinyl/Allyl Ethers-acid Acrylamides-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.66E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.014E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.40 (KowWin est) Log Kaw used: -19.168 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.568 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7661 Biowin2 (Non-Linear Model) : 0.6699 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6037 (weeks-months) Biowin4 (Primary Survey Model) : 4.1707 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3488 Biowin6 (MITI Non-Linear Model): 0.0163 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2776 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): 1.07E-011 Pa (8.01E-014 mm Hg) Log Koa (Koawin est ): 20.568 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.81E+005 Octanol/air (Koa) model: 9.08E+007 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 = 324.6740 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 326.9350 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 23.720 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 23.555 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 5.352500 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 5.440000 E-17 cm3/molecule-sec [Trans-] Half-Life = 308.312 Min (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 303.353 Min (at 7E11 mol/cm3) [Trans-isomer] 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 : 3344 Log Koc: 3.524 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Ka (acid-catalyzed) at 25 deg C : 5.463E+010 L/mol-sec [cis-isomer] Total Ka (acid-catalyzed) at 25 deg C : 1.281E+010 L/mol-sec [trans-isomer] Ka Half-Life at pH 7: 0.000 seconds [cis-isomer] Ka Half-Life at pH 7: 0.001 seconds [trans-isomer] Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 1.40 (estimated) Volatilization from Water: Henry LC: 1.66E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.327E+017 hours (3.053E+016 days) Half-Life from Model Lake : 7.993E+018 hours (3.33E+017 days) Removal In Wastewater Treatment: Total removal: 1.95 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.85 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 6.37e-007 0.685 1000 Water 34.8 900 1000 Soil 65.2 1.8e+003 1000 Sediment 0.0835 8.1e+003 0 Persistence Time: 1.15e+003 hr
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