Try beta.chemspider
6-Bromo-5,15-dimethoxy-13-(2-methyl-2-propanyl)tricyclo[9.3.1.1~4,8~]hexadeca-1(15),4(16),5,7,11,13-hexaene
Brc1cc3cc(c1OC)CCc2c(OC)c(cc(c2)C(C)(C)C)CC3
InChI=1S/C22H27BrO2/c1-22(2,3)18-12-16-7-6-14-10-15(21(25-5)19(23)11-14)8-9-17(13-18)20(16)24-4/h10-13H,6-9H2,1-5H3
APGFXBBVNYGOPW-UHFFFAOYSA-N
CSID:8629193, http://www.chemspider.com/Chemical-Structure.8629193.html (accessed 22:24, Apr 28, 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) = 7.59 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 437.79 (Adapted Stein & Brown method) Melting Pt (deg C): 177.14 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.59E-008 (Modified Grain method) Subcooled liquid VP: 9.86E-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): 0.0009599 log Kow used: 7.59 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.024078 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Halides Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.78E-005 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.432E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.59 (KowWin est) Log Kaw used: -3.138 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.728 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2193 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9081 (months ) Biowin4 (Primary Survey Model) : 3.0780 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1679 Biowin6 (MITI Non-Linear Model): 0.0006 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4377 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): 0.000131 Pa (9.86E-007 mm Hg) Log Koa (Koawin est ): 10.728 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0228 Octanol/air (Koa) model: 0.0131 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.452 Mackay model : 0.646 Octanol/air (Koa) model: 0.512 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 162.0835 E-12 cm3/molecule-sec Half-Life = 0.066 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.792 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 4.823000 E-17 cm3/molecule-sec Half-Life = 0.238 Days (at 7E11 mol/cm3) Half-Life = 5.703 Hrs Fraction sorbed to airborne particulates (phi): 0.549 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.013E+005 Log Koc: 5.006 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 = 4.000 (BCF = 9998) log Kow used: 7.59 (estimated) Volatilization from Water: Henry LC: 1.78E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 68.11 hours (2.838 days) Half-Life from Model Lake : 911.4 hours (37.98 days) Removal In Wastewater Treatment: Total removal: 93.99 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.21 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 0.0122 1.24 1000 Water 1.43 1.44e+003 1000 Soil 30.3 2.88e+003 1000 Sediment 68.3 1.3e+004 0 Persistence Time: 4.68e+003 hr
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