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(1S,2S,3S,4S)-3-{[2-(2-Methoxyphenyl)ethyl]carbamoyl}bicyclo[2.2.2]oct-5-ene-2-carboxylate
COc1ccccc1CCNC(=O)[C@H]2[C@H]3CC[C@H]([C@@H]2C(=O)[O-])C=C3
InChI=1S/C19H23NO4/c1-24-15-5-3-2-4-12(15)10-11-20-18(21)16-13-6-8-14(9-7-13)17(16)19(22)23/h2-6,8,13-14,16-17H,7,9-11H2,1H3,(H,20,21)(H,22,23)/p-1/t13-,14-,16+,17+/m1/s1
WOTFTNIPEGTJOP-JHNDHUHGSA-M
CSID:10096510, http://www.chemspider.com/Chemical-Structure.10096510.html (accessed 04:55, Jul 1, 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) = 3.20 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 517.34 (Adapted Stein & Brown method) Melting Pt (deg C): 220.70 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.07E-011 (Modified Grain method) Subcooled liquid VP: 9.97E-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): 15.25 log Kow used: 3.20 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 51.897 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.44E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.294E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.20 (KowWin est) Log Kaw used: -13.230 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.430 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0601 Biowin2 (Non-Linear Model) : 0.9889 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6487 (weeks-months) Biowin4 (Primary Survey Model) : 3.9721 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3638 Biowin6 (MITI Non-Linear Model): 0.0561 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1534 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): 1.33E-006 Pa (9.97E-009 mm Hg) Log Koa (Koawin est ): 16.430 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.26 Octanol/air (Koa) model: 6.61E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.988 Mackay model : 0.994 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 119.5555 E-12 cm3/molecule-sec Half-Life = 0.089 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.074 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec Half-Life = 0.057 Days (at 7E11 mol/cm3) Half-Life = 1.375 Hrs Fraction sorbed to airborne particulates (phi): 0.991 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2943 Log Koc: 3.469 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: 3.20 (estimated) Volatilization from Water: Henry LC: 1.44E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.379E+011 hours (3.075E+010 days) Half-Life from Model Lake : 8.05E+012 hours (3.354E+011 days) Removal In Wastewater Treatment: Total removal: 7.80 percent Total biodegradation: 0.14 percent Total sludge adsorption: 7.66 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 1.42e-006 0.838 1000 Water 12.2 900 1000 Soil 87.4 1.8e+003 1000 Sediment 0.438 8.1e+003 0 Persistence Time: 1.81e+003 hr
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