- Double-bond stereo
5-Hydroxy-4-{(2E,4E)-6-[2-(hydroxymethyl)-1,7-dimethyl-5-oxo-3,9,10-trioxatricyclo[4.3.1.0~2,4~]dec-8-yl]-4-methyl-2,4-heptadienoyl}-1,2-dihydro-3H-pyrrol-3-one
CC1C2C(=O)C3C(O3)(C(O2)(OC1C(C)/C=C(\C)/C=C/C(=O)C4=C(NCC4=O)O)C)CO
InChI=1S/C22H27NO8/c1-10(5-6-13(25)15-14(26)8-23-20(15)28)7-11(2)17-12(3)18-16(27)19-22(9-24,31-19)21(4,29-17)30-18/h5-7,11-12,17-19,23-24,28H,8-9H2,1-4H3/b6-5+,10-7+
UNOPAVUMZBJPHH-WEYXYWBQSA-N
CSID:4952933, http://www.chemspider.com/Chemical-Structure.4952933.html (accessed 09:56, 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) = 3.16 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 604.36 (Adapted Stein & Brown method) Melting Pt (deg C): 261.35 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.67E-017 (Modified Grain method) Subcooled liquid VP: 2.57E-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): 3.795 log Kow used: 3.16 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.3256e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Epoxides Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.42E-023 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.002E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.16 (KowWin est) Log Kaw used: -21.005 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 24.165 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.3770 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0680 (months ) Biowin4 (Primary Survey Model) : 3.1218 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3595 Biowin6 (MITI Non-Linear Model): 0.0062 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.9779 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): 3.43E-012 Pa (2.57E-014 mm Hg) Log Koa (Koawin est ): 24.165 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.75E+005 Octanol/air (Koa) model: 3.59E+011 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 = 208.2616 E-12 cm3/molecule-sec Half-Life = 0.051 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.616 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 36.322498 E-17 cm3/molecule-sec Half-Life = 0.032 Days (at 7E11 mol/cm3) Half-Life = 45.433 Min 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 : 1.858E-005 L/mol-sec Ka Half-Life at pH 7: 1.182E+004 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.733 (BCF = 54.04) log Kow used: 3.16 (estimated) Volatilization from Water: Henry LC: 2.42E-023 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.037E+019 hours (2.099E+018 days) Half-Life from Model Lake : 5.495E+020 hours (2.29E+019 days) Removal In Wastewater Treatment: Total removal: 7.30 percent Total biodegradation: 0.14 percent Total sludge adsorption: 7.17 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 7.47e-009 0.469 1000 Water 10.1 1.44e+003 1000 Soil 89.6 2.88e+003 1000 Sediment 0.37 1.3e+004 0 Persistence Time: 2.74e+003 hr
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