Try beta.chemspider
6-Bromo-4-cyclohexene-1,2,3-triol
C1=CC(C(C(C1O)O)O)Br
InChI=1S/C6H9BrO3/c7-3-1-2-4(8)6(10)5(3)9/h1-6,8-10H
SUCAFEYLYXXTPF-UHFFFAOYSA-N
CSID:108871, http://www.chemspider.com/Chemical-Structure.108871.html (accessed 14:01, May 21, 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) = -0.38 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 323.94 (Adapted Stein & Brown method) Melting Pt (deg C): 90.96 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.75E-006 (Modified Grain method) Subcooled liquid VP: 7.57E-006 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): 8.355e+004 log Kow used: -0.38 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Halides Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.64E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.761E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.38 (KowWin est) Log Kaw used: -7.566 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.186 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0780 Biowin2 (Non-Linear Model) : 0.2593 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.2461 (weeks ) Biowin4 (Primary Survey Model) : 3.9699 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7326 Biowin6 (MITI Non-Linear Model): 0.1804 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.6042 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.00101 Pa (7.57E-006 mm Hg) Log Koa (Koawin est ): 7.186 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00297 Octanol/air (Koa) model: 3.77E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0969 Mackay model : 0.192 Octanol/air (Koa) model: 0.000301 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 79.9542 E-12 cm3/molecule-sec Half-Life = 0.134 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.605 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec Half-Life = 0.057 Days (at 7E11 mol/cm3) Half-Life = 1.375 Hrs Fraction sorbed to airborne particulates (phi): 0.145 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 10 Log Koc: 1.000 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 = 0.500 (BCF = 3.162) log Kow used: -0.38 (estimated) Volatilization from Water: Henry LC: 6.64E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.275E+006 hours (5.312E+004 days) Half-Life from Model Lake : 1.391E+007 hours (5.795E+005 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 0.0153 0.963 1000 Water 39.8 360 1000 Soil 60.1 720 1000 Sediment 0.073 3.24e+003 0 Persistence Time: 539 hr
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