Try beta.chemspider
2,5-Dichloro-2,5-cyclohexadiene-1,4-diol
C1=C(C(C=C(C1O)Cl)O)Cl
InChI=1S/C6H6Cl2O2/c7-3-1-5(9)4(8)2-6(3)10/h1-2,5-6,9-10H
CPXFTNFOQXXRBF-UHFFFAOYSA-N
CSID:63, http://www.chemspider.com/Chemical-Structure.63.html (accessed 11:13, Apr 23, 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) = 1.06 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 278.49 (Adapted Stein & Brown method) Melting Pt (deg C): 64.43 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000131 (Modified Grain method) Subcooled liquid VP: 0.000305 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): 6771 log Kow used: 1.06 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.0485e+005 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 : 7.17E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.608E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.06 (KowWin est) Log Kaw used: -5.533 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.593 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7560 Biowin2 (Non-Linear Model) : 0.2627 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7727 (weeks ) Biowin4 (Primary Survey Model) : 3.6443 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5353 Biowin6 (MITI Non-Linear Model): 0.1023 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.0041 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): 0.0407 Pa (0.000305 mm Hg) Log Koa (Koawin est ): 6.593 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.38E-005 Octanol/air (Koa) model: 9.62E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00266 Mackay model : 0.00587 Octanol/air (Koa) model: 7.69E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 50.3580 E-12 cm3/molecule-sec Half-Life = 0.212 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.549 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.114613 E-17 cm3/molecule-sec Half-Life = 0.542 Days (at 7E11 mol/cm3) Half-Life = 13.007 Hrs Fraction sorbed to airborne particulates (phi): 0.00426 (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 = 0.116 (BCF = 1.307) log Kow used: 1.06 (estimated) Volatilization from Water: Henry LC: 7.17E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.099E+004 hours (457.8 days) Half-Life from Model Lake : 1.2E+005 hours (4999 days) Removal In Wastewater Treatment: Total removal: 1.90 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.80 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 0.373 3.66 1000 Water 41.2 360 1000 Soil 58.4 720 1000 Sediment 0.0835 3.24e+003 0 Persistence Time: 399 hr
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