Try beta.chemspider
- 2 of 2 defined stereocentres
Dimethyl (1R,8S)-1-methoxy-8-[2-(methoxycarbonyl)benzoyl]-11-oxatricyclo[6.2.1.0~2,7~]undeca-2,4,6,9-tetraene-9,10-dicarboxylate
O=C(OC)c1ccccc1C(=O)[C@]34O[C@](OC)(c2c3cccc2)C(=C4\C(=O)OC)\C(=O)OC
InChI=1S/C24H20O9/c1-29-20(26)14-10-6-5-9-13(14)19(25)23-15-11-7-8-12-16(15)24(32-4,33-23)18(22(28)31-3)17(23)21(27)30-2/h5-12H,1-4H3/t23-,24+/m0/s1
VANDKEIPTWBJQJ-BJKOFHAPSA-N
CSID:8917601, http://www.chemspider.com/Chemical-Structure.8917601.html (accessed 13:18, May 22, 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) = 3.15 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 511.26 (Adapted Stein & Brown method) Melting Pt (deg C): 217.86 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.25E-010 (Modified Grain method) Subcooled liquid VP: 1.42E-008 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): 2.964 log Kow used: 3.15 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 117.71 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Esters Vinyl/Allyl Ketones Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.40E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.510E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.15 (KowWin est) Log Kaw used: -15.242 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.392 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0011 Biowin2 (Non-Linear Model) : 0.1262 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1559 (months ) Biowin4 (Primary Survey Model) : 3.5333 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7207 Biowin6 (MITI Non-Linear Model): 0.3228 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3049 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): 1.89E-006 Pa (1.42E-008 mm Hg) Log Koa (Koawin est ): 18.392 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.58 Octanol/air (Koa) model: 6.05E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.983 Mackay model : 0.992 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 20.5040 E-12 cm3/molecule-sec Half-Life = 0.522 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.260 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec Half-Life = 6.549 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 0.988 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 444.5 Log Koc: 2.648 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.411E-002 L/mol-sec Kb Half-Life at pH 8: 181.845 days Kb Half-Life at pH 7: 4.979 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.882 (BCF = 7.619) log Kow used: 3.15 (estimated) Volatilization from Water: Henry LC: 1.4E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.895E+013 hours (3.706E+012 days) Half-Life from Model Lake : 9.704E+014 hours (4.043E+013 days) Removal In Wastewater Treatment: Total removal: 7.19 percent Total biodegradation: 0.14 percent Total sludge adsorption: 7.05 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 6.29e-009 11.6 1000 Water 10.1 1.44e+003 1000 Soil 89.5 2.88e+003 1000 Sediment 0.362 1.3e+004 0 Persistence Time: 2.74e+003 hr
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