Try beta.chemspider
1,7,7-Trimethylbicyclo[2.2.1]hept-2-yl 6-chloro-2-oxo-2H-chromene-3-carboxylate
CC1(C2CCC1(C(C2)OC(=O)c3cc4cc(ccc4oc3=O)Cl)C)C
InChI=1S/C20H21ClO4/c1-19(2)12-6-7-20(19,3)16(10-12)25-18(23)14-9-11-8-13(21)4-5-15(11)24-17(14)22/h4-5,8-9,12,16H,6-7,10H2,1-3H3
CBFWQRKCLVOYKR-UHFFFAOYSA-N
CSID:2237692, http://www.chemspider.com/Chemical-Structure.2237692.html (accessed 20:24, Apr 26, 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) = 4.52 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 449.98 (Adapted Stein & Brown method) Melting Pt (deg C): 183.00 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.11E-008 (Modified Grain method) Subcooled liquid VP: 4.92E-007 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): 0.7345 log Kow used: 4.52 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.1934 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Vinyl/Allyl Halides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.59E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.175E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.52 (KowWin est) Log Kaw used: -4.570 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.090 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4449 Biowin2 (Non-Linear Model) : 0.6780 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0848 (months ) Biowin4 (Primary Survey Model) : 3.3776 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5725 Biowin6 (MITI Non-Linear Model): 0.0982 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3173 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): 6.56E-005 Pa (4.92E-007 mm Hg) Log Koa (Koawin est ): 9.090 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0457 Octanol/air (Koa) model: 0.000302 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.623 Mackay model : 0.785 Octanol/air (Koa) model: 0.0236 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 57.9674 E-12 cm3/molecule-sec Half-Life = 0.185 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.214 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.925830 E-17 cm3/molecule-sec Half-Life = 1.238 Days (at 7E11 mol/cm3) Half-Life = 29.707 Hrs Fraction sorbed to airborne particulates (phi): 0.704 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.048E+004 Log Koc: 4.020 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 = 2.781 (BCF = 603.5) log Kow used: 4.52 (estimated) Volatilization from Water: Henry LC: 6.59E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1690 hours (70.4 days) Half-Life from Model Lake : 1.859E+004 hours (774.6 days) Removal In Wastewater Treatment: Total removal: 57.09 percent Total biodegradation: 0.53 percent Total sludge adsorption: 56.54 percent Total to Air: 0.02 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.081 3.85 1000 Water 11.1 1.44e+003 1000 Soil 77.4 2.88e+003 1000 Sediment 11.5 1.3e+004 0 Persistence Time: 1.95e+003 hr
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