Try beta.chemspider
14-Bromo-6,13-bis(2-methyl-2-propanyl)-15-oxatetracyclo[6.6.2.1~1,11~.0~4,16~]heptadeca-4(16),5,7,11,13-pentaen-17-one
Br\C4=C(\C=C3/C(=O)C42Oc1c(cc(cc1CC2)C(C)(C)C)CC3)C(C)(C)C
InChI=1S/C24H29BrO2/c1-22(2,3)17-11-14-7-8-16-13-18(23(4,5)6)20(25)24(21(16)26)10-9-15(12-17)19(14)27-24/h11-13H,7-10H2,1-6H3
YJJMVKUGAVSSJA-UHFFFAOYSA-N
CSID:8540774, http://www.chemspider.com/Chemical-Structure.8540774.html (accessed 23:17, May 9, 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) = 8.07 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 465.96 (Adapted Stein & Brown method) Melting Pt (deg C): 196.70 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.07E-009 (Modified Grain method) Subcooled liquid VP: 1.97E-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): 0.000257 log Kow used: 8.07 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0003146 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Vinyl/Allyl Halides Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.89E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.749E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 8.07 (KowWin est) Log Kaw used: -4.699 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.769 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1932 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4125 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7211 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0004 Biowin6 (MITI Non-Linear Model): 0.0016 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2468 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): 2.63E-005 Pa (1.97E-007 mm Hg) Log Koa (Koawin est ): 12.769 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.114 Octanol/air (Koa) model: 1.44 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.805 Mackay model : 0.901 Octanol/air (Koa) model: 0.991 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 98.5641 E-12 cm3/molecule-sec Half-Life = 0.109 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.302 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 8.845201 E-17 cm3/molecule-sec Half-Life = 0.130 Days (at 7E11 mol/cm3) Half-Life = 3.109 Hrs Fraction sorbed to airborne particulates (phi): 0.853 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.547E+005 Log Koc: 5.190 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 = 3.342 (BCF = 2199) log Kow used: 8.07 (estimated) Volatilization from Water: Henry LC: 4.89E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2483 hours (103.5 days) Half-Life from Model Lake : 2.726E+004 hours (1136 days) Removal In Wastewater Treatment: Total removal: 94.02 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.24 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 0.00587 1.42 1000 Water 0.749 4.32e+003 1000 Soil 40.1 8.64e+003 1000 Sediment 59.1 3.89e+004 0 Persistence Time: 1.08e+004 hr
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