Try beta.chemspider
2,2'-Methylenebis(3,5,6-trichlorophenol)
c1c(c(c(c(c1Cl)Cl)O)Cc2c(cc(c(c2O)Cl)Cl)Cl)Cl
InChI=1S/C13H6Cl6O2/c14-6-2-8(16)10(18)12(20)4(6)1-5-7(15)3-9(17)11(19)13(5)21/h2-3,20-21H,1H2
SPFVBVIRMDLUJI-UHFFFAOYSA-N
CSID:181226, http://www.chemspider.com/Chemical-Structure.181226.html (accessed 15:15, 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) = 6.92 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 464.09 (Adapted Stein & Brown method) Melting Pt (deg C): 195.82 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.03E-010 (Modified Grain method) Subcooled liquid VP: 6.47E-009 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): 0.01293 log Kow used: 6.92 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.088575 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.60E-013 atm-m3/mole Group Method: 5.48E-013 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 4.265E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.92 (KowWin est) Log Kaw used: -10.454 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.374 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.2544 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.0983 (recalcitrant) Biowin4 (Primary Survey Model) : 2.2795 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3722 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7288 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): 8.63E-007 Pa (6.47E-009 mm Hg) Log Koa (Koawin est ): 17.374 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.48 Octanol/air (Koa) model: 5.81E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.992 Mackay model : 0.996 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 12.9470 E-12 cm3/molecule-sec Half-Life = 0.826 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 9.914 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.305E+005 Log Koc: 5.800 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 = 4.230 (BCF = 1.698e+004) log Kow used: 6.92 (estimated) Volatilization from Water: Henry LC: 5.48E-013 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 2.155E+009 hours (8.98E+007 days) Half-Life from Model Lake : 2.351E+010 hours (9.796E+008 days) Removal In Wastewater Treatment: Total removal: 93.81 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.03 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 9.13e-005 19.8 1000 Water 0.673 4.32e+003 1000 Soil 53.7 8.64e+003 1000 Sediment 45.6 3.89e+004 0 Persistence Time: 1.47e+004 hr
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