Try beta.chemspider
4-Chloro-9-methoxy-1,5,11,11-tetramethyl-8-oxatricyclo[7.2.1.0~2,7~]dodeca-2,4,6-triene-3,6-diyl diacetate
Cc1c(c2c(c(c1Cl)OC(=O)C)C3(CC(O2)(CC3(C)C)OC)C)OC(=O)C
InChI=1S/C20H25ClO6/c1-10-14(21)16(26-12(3)23)13-17(15(10)25-11(2)22)27-20(24-7)8-18(4,5)19(13,6)9-20/h8-9H2,1-7H3
NRDTYJSLCZYKAH-UHFFFAOYSA-N
CSID:545792, http://www.chemspider.com/Chemical-Structure.545792.html (accessed 06:29, May 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) = 4.41 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 403.52 (Adapted Stein & Brown method) Melting Pt (deg C): 151.11 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.55E-007 (Modified Grain method) Subcooled liquid VP: 6.83E-006 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): 0.5521 log Kow used: 4.41 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 8.1614 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Vinyl/Allyl Halides Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.80E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.358E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.41 (KowWin est) Log Kaw used: -5.133 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.543 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.4509 Biowin2 (Non-Linear Model) : 0.0002 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7757 (months ) Biowin4 (Primary Survey Model) : 3.1527 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4681 Biowin6 (MITI Non-Linear Model): 0.0437 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1491 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): 0.000911 Pa (6.83E-006 mm Hg) Log Koa (Koawin est ): 9.543 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00329 Octanol/air (Koa) model: 0.000857 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.106 Mackay model : 0.209 Octanol/air (Koa) model: 0.0642 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 163.1197 E-12 cm3/molecule-sec Half-Life = 0.066 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.787 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.627895 E-17 cm3/molecule-sec Half-Life = 0.704 Days (at 7E11 mol/cm3) Half-Life = 16.895 Hrs Fraction sorbed to airborne particulates (phi): 0.157 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 75.58 Log Koc: 1.878 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.135E-001 L/mol-sec Kb Half-Life at pH 8: 25.589 days Kb Half-Life at pH 7: 255.889 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.693 (BCF = 493.4) log Kow used: 4.41 (estimated) Volatilization from Water: Henry LC: 1.8E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6482 hours (270.1 days) Half-Life from Model Lake : 7.088E+004 hours (2953 days) Removal In Wastewater Treatment: Total removal: 51.22 percent Total biodegradation: 0.49 percent Total sludge adsorption: 50.73 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 0.0363 1.44 1000 Water 12 1.44e+003 1000 Soil 78.3 2.88e+003 1000 Sediment 9.63 1.3e+004 0 Persistence Time: 1.81e+003 hr
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