Try beta.chemspider
2,2',3,4',5,5'-Hexachloro-4-biphenylol
c1c(c(cc(c1Cl)Cl)Cl)c2cc(c(c(c2Cl)Cl)O)Cl
InChI=1S/C12H4Cl6O/c13-6-3-8(15)7(14)1-4(6)5-2-9(16)12(19)11(18)10(5)17/h1-3,19H
KVRQWFNZIYFJRU-UHFFFAOYSA-N
CSID:2312478, http://www.chemspider.com/Chemical-Structure.2312478.html (accessed 01:01, Jul 7, 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) = 7.14 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 431.74 (Adapted Stein & Brown method) Melting Pt (deg C): 180.71 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.03E-009 (Modified Grain method) Subcooled liquid VP: 2.52E-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): 0.01281 log Kow used: 7.14 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.048889 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.12E-009 atm-m3/mole Group Method: 1.99E-008 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.334E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.14 (KowWin est) Log Kaw used: -6.536 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.676 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.4106 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.1831 (recalcitrant) Biowin4 (Primary Survey Model) : 2.3516 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2832 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7831 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): 3.36E-005 Pa (2.52E-007 mm Hg) Log Koa (Koawin est ): 13.676 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0893 Octanol/air (Koa) model: 11.6 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.763 Mackay model : 0.877 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 0.3266 E-12 cm3/molecule-sec Half-Life = 32.746 Days (12-hr day; 1.5E6 OH/cm3) Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.82 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.068E+005 Log Koc: 5.315 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 = 4.213 (BCF = 1.633e+004) log Kow used: 7.14 (estimated) Volatilization from Water: Henry LC: 1.99E-008 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 5.712E+004 hours (2380 days) Half-Life from Model Lake : 6.233E+005 hours (2.597E+004 days) Removal In Wastewater Treatment: Total removal: 93.90 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.12 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 0.0403 786 1000 Water 0.664 4.32e+003 1000 Soil 51.4 8.64e+003 1000 Sediment 47.9 3.89e+004 0 Persistence Time: 1.4e+004 hr
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