Try beta.chemspider
- 4 of 4 defined stereocentres
(1R,2R,9S,10S)-11,12-Dibromotetracyclo[8.2.1.0~2,9~.0~3,8~]trideca-3,5,7,11-tetraene
Br\C1=C(/Br)[C@H]3C[C@@H]1[C@@H]4c2c(cccc2)[C@H]34
InChI=1S/C13H10Br2/c14-12-8-5-9(13(12)15)11-7-4-2-1-3-6(7)10(8)11/h1-4,8-11H,5H2/t8-,9+,10+,11-
MKYLRDKQRUHAEA-CKIJPRSSSA-N
CSID:9556703, http://www.chemspider.com/Chemical-Structure.9556703.html (accessed 16:01, 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) = 4.12 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 342.84 (Adapted Stein & Brown method) Melting Pt (deg C): 115.91 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.46E-005 (Modified Grain method) Subcooled liquid VP: 0.000195 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): 2.639 log Kow used: 4.12 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.21167 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Halides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.10E-005 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.999E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.12 (KowWin est) Log Kaw used: -2.480 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.600 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6093 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3869 (weeks-months) Biowin4 (Primary Survey Model) : 3.3111 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0063 Biowin6 (MITI Non-Linear Model): 0.0009 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.9687 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): 0.026 Pa (0.000195 mm Hg) Log Koa (Koawin est ): 6.600 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000115 Octanol/air (Koa) model: 9.77E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00415 Mackay model : 0.00915 Octanol/air (Koa) model: 7.82E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 14.7396 E-12 cm3/molecule-sec Half-Life = 0.726 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 8.708 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.144917 E-17 cm3/molecule-sec Half-Life = 7.908 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 0.00665 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.554E+004 Log Koc: 4.191 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 = 2.469 (BCF = 294.2) log Kow used: 4.12 (estimated) Volatilization from Water: Henry LC: 8.1E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 14.89 hours Half-Life from Model Lake : 313.9 hours (13.08 days) Removal In Wastewater Treatment: Total removal: 37.88 percent Total biodegradation: 0.36 percent Total sludge adsorption: 34.95 percent Total to Air: 2.57 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.745 16 1000 Water 13.3 900 1000 Soil 81.8 1.8e+003 1000 Sediment 4.16 8.1e+003 0 Persistence Time: 1.05e+003 hr
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