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(1S,5S,6R,7S)-3-(1-Naphthyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.0~1,5~]dec-8-ene-6-carboxylate
c1ccc2c(c1)cccc2N3C[C@@]45C=C[C@H](O4)[C@@H]([C@@H]5C3=O)C(=O)[O-]
InChI=1S/C19H15NO4/c21-17-16-15(18(22)23)14-8-9-19(16,24-14)10-20(17)13-7-3-5-11-4-1-2-6-12(11)13/h1-9,14-16H,10H2,(H,22,23)/p-1/t14-,15-,16+,19+/m0/s1
QPIMZZREQHWMAF-YIOZNXECSA-M
CSID:10066053, http://www.chemspider.com/Chemical-Structure.10066053.html (accessed 07:31, Apr 23, 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) = 0.99 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 517.96 (Adapted Stein & Brown method) Melting Pt (deg C): 220.99 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.72E-011 (Modified Grain method) Subcooled liquid VP: 9.61E-009 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): 1318 log Kow used: 0.99 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 546.26 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ethers-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.17E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.477E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.99 (KowWin est) Log Kaw used: -14.887 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.877 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3461 Biowin2 (Non-Linear Model) : 0.0332 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5787 (weeks-months) Biowin4 (Primary Survey Model) : 3.8119 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2600 Biowin6 (MITI Non-Linear Model): 0.0243 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9532 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): 1.28E-006 Pa (9.61E-009 mm Hg) Log Koa (Koawin est ): 15.877 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.34 Octanol/air (Koa) model: 1.85E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.988 Mackay model : 0.995 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 216.0404 E-12 cm3/molecule-sec Half-Life = 0.050 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.594 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec Half-Life = 1.007 Days (at 7E11 mol/cm3) Half-Life = 24.179 Hrs Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 697.4 Log Koc: 2.843 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 = 0.500 (BCF = 3.162) log Kow used: 0.99 (estimated) Volatilization from Water: Henry LC: 3.17E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.311E+013 hours (1.38E+012 days) Half-Life from Model Lake : 3.612E+014 hours (1.505E+013 days) Removal In Wastewater Treatment: Total removal: 1.89 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.79 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 5.56e-008 1.13 1000 Water 40.8 900 1000 Soil 59.2 1.8e+003 1000 Sediment 0.0858 8.1e+003 0 Persistence Time: 1.05e+003 hr
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