- Double-bond stereo
(1Z)-3-Acetoxy-1-(5-methyl-2,3-dihydrocyclopenta[b]oxireno[c]pyridin-7(1aH)-ylidene)-2-butanyl 2-methylpropanoate
CC1=C/C(=C/C(C(C)OC(=O)C)OC(=O)C(C)C)/C23C1=NCCC2O3
InChI=1S/C19H25NO5/c1-10(2)18(22)24-15(12(4)23-13(5)21)9-14-8-11(3)17-19(14)16(25-19)6-7-20-17/h8-10,12,15-16H,6-7H2,1-5H3/b14-9-
MRUZXUQKRAPYFF-ZROIWOOFSA-N
CSID:4948113, http://www.chemspider.com/Chemical-Structure.4948113.html (accessed 14:09, Mar 29, 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) = 4.67 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 378.01 (Adapted Stein & Brown method) Melting Pt (deg C): 122.66 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.02E-006 (Modified Grain method) Subcooled liquid VP: 2.83E-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): 0.664 log Kow used: 4.67 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.5802 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Epoxides Esters Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.30E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.079E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.67 (KowWin est) Log Kaw used: -8.027 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.697 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3992 Biowin2 (Non-Linear Model) : 0.7468 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4911 (weeks-months) Biowin4 (Primary Survey Model) : 3.6412 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3495 Biowin6 (MITI Non-Linear Model): 0.1071 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6547 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): 0.00377 Pa (2.83E-005 mm Hg) Log Koa (Koawin est ): 12.697 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000795 Octanol/air (Koa) model: 1.22 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0279 Mackay model : 0.0598 Octanol/air (Koa) model: 0.99 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 272.4980 E-12 cm3/molecule-sec Half-Life = 0.039 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 28.261 Min Ozone Reaction: OVERALL Ozone Rate Constant = 34.222500 E-17 cm3/molecule-sec Half-Life = 0.033 Days (at 7E11 mol/cm3) Half-Life = 48.221 Min Fraction sorbed to airborne particulates (phi): 0.0439 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 977 Log Koc: 2.990 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 9.184E-002 L/mol-sec Kb Half-Life at pH 8: 87.349 days Kb Half-Life at pH 7: 2.391 years Total Ka (acid-catalyzed) at 25 deg C : 5.910E+009 L/mol-sec [cis-isomer] Total Ka (acid-catalyzed) at 25 deg C : 1.385E+009 L/mol-sec [trans-isomer] Ka Half-Life at pH 7: 0.001 seconds [cis-isomer] Ka Half-Life at pH 7: 0.005 seconds [trans-isomer] Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.894 (BCF = 782.6) log Kow used: 4.67 (estimated) Volatilization from Water: Henry LC: 2.3E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.745E+006 hours (1.977E+005 days) Half-Life from Model Lake : 5.176E+007 hours (2.157E+006 days) Removal In Wastewater Treatment: Total removal: 64.58 percent Total biodegradation: 0.58 percent Total sludge adsorption: 63.99 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 0.00144 0.434 1000 Water 9.91 900 1000 Soil 79.2 1.8e+003 1000 Sediment 10.9 8.1e+003 0 Persistence Time: 1.94e+003 hr
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