Try beta.chemspider
1,6-Dibromocyclohexene
C1CC=C(C(C1)Br)Br
InChI=1S/C6H8Br2/c7-5-3-1-2-4-6(5)8/h3,6H,1-2,4H2
GOMHXBPKIHKYIA-UHFFFAOYSA-N
CSID:459780, http://www.chemspider.com/Chemical-Structure.459780.html (accessed 01:56, Jul 2, 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) = 3.62 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 224.43 (Adapted Stein & Brown method) Melting Pt (deg C): 20.93 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.159 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 21.6 log Kow used: 3.62 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 245.81 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 : 2.70E-003 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.324E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.62 (KowWin est) Log Kaw used: -0.957 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 4.577 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5410 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7268 (weeks-months) Biowin4 (Primary Survey Model) : 3.5723 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2696 Biowin6 (MITI Non-Linear Model): 0.0074 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.1601 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): 19.9 Pa (0.149 mm Hg) Log Koa (Koawin est ): 4.577 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.51E-007 Octanol/air (Koa) model: 9.27E-009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 5.45E-006 Mackay model : 1.21E-005 Octanol/air (Koa) model: 7.41E-007 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 26.3525 E-12 cm3/molecule-sec Half-Life = 0.406 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.871 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.035125 E-17 cm3/molecule-sec Half-Life = 1.107 Days (at 7E11 mol/cm3) Half-Life = 26.571 Hrs Fraction sorbed to airborne particulates (phi): 8.77E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 443.1 Log Koc: 2.646 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 = 2.090 (BCF = 123.1) log Kow used: 3.62 (estimated) Volatilization from Water: Henry LC: 0.0027 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.917 hours Half-Life from Model Lake : 150.8 hours (6.283 days) Removal In Wastewater Treatment: Total removal: 57.44 percent Total biodegradation: 0.13 percent Total sludge adsorption: 12.28 percent Total to Air: 45.04 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.02 7.13 1000 Water 13.7 900 1000 Soil 83.9 1.8e+003 1000 Sediment 1.32 8.1e+003 0 Persistence Time: 603 hr
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