Try beta.chemspider
- 2 of 2 defined stereocentres
Ethyl (1R,6S)-7-chloro-1-methoxy-4,6-dimethyl-2-oxo-3-oxabicyclo[4.2.0]octa-4,7-diene-5-carboxylate
CCOC(=O)C1=C(OC(=O)[C@@]2([C@]1(C(=C2)Cl)C)OC)C
InChI=1S/C13H15ClO5/c1-5-18-10(15)9-7(2)19-11(16)13(17-4)6-8(14)12(9,13)3/h6H,5H2,1-4H3/t12-,13-/m0/s1
JCAXUOBZNYMMRW-STQMWFEESA-N
CSID:335080, http://www.chemspider.com/Chemical-Structure.335080.html (accessed 06:08, Jul 8, 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) = 0.91 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 371.62 (Adapted Stein & Brown method) Melting Pt (deg C): 133.16 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.31E-006 (Modified Grain method) Subcooled liquid VP: 4.03E-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): 2431 log Kow used: 0.91 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1290.8 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Esters Vinyl/Allyl Halides Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.36E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.137E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.91 (KowWin est) Log Kaw used: -5.255 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.165 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1328 Biowin2 (Non-Linear Model) : 0.1635 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2399 (months ) Biowin4 (Primary Survey Model) : 3.4748 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7417 Biowin6 (MITI Non-Linear Model): 0.4325 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1264 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): 0.00537 Pa (4.03E-005 mm Hg) Log Koa (Koawin est ): 6.165 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000558 Octanol/air (Koa) model: 3.59E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0198 Mackay model : 0.0428 Octanol/air (Koa) model: 2.87E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 59.5436 E-12 cm3/molecule-sec Half-Life = 0.180 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.156 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.162525 E-17 cm3/molecule-sec Half-Life = 0.986 Days (at 7E11 mol/cm3) Half-Life = 23.659 Hrs Fraction sorbed to airborne particulates (phi): 0.0313 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 27.87 Log Koc: 1.445 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: 0.91 (estimated) Volatilization from Water: Henry LC: 1.36E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7291 hours (303.8 days) Half-Life from Model Lake : 7.968E+004 hours (3320 days) Removal In Wastewater Treatment: Total removal: 1.89 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.79 percent Total to Air: 0.01 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.222 3.65 1000 Water 51.5 1.44e+003 1000 Soil 48.2 2.88e+003 1000 Sediment 0.108 1.3e+004 0 Persistence Time: 756 hr
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