Try beta.chemspider
5-(Chloromethyl)-2,3,7,8-tetramethoxy-5H-dibenzo[a,d][7]annulene
COc1cc2c(cc1OC)C(c3cc(c(cc3C=C2)OC)OC)CCl
InChI=1S/C20H21ClO4/c1-22-17-7-12-5-6-13-8-18(23-2)20(25-4)10-15(13)16(11-21)14(12)9-19(17)24-3/h5-10,16H,11H2,1-4H3
ZHBDIBKYVHSOOT-UHFFFAOYSA-N
CSID:348030, http://www.chemspider.com/Chemical-Structure.348030.html (accessed 18:25, Apr 24, 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) = 4.46 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 446.24 (Adapted Stein & Brown method) Melting Pt (deg C): 179.02 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.52E-008 (Modified Grain method) Subcooled liquid VP: 6.09E-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): 0.06406 log Kow used: 4.46 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0037009 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Benzyl Halides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.87E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.127E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.46 (KowWin est) Log Kaw used: -7.931 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.391 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0467 Biowin2 (Non-Linear Model) : 0.9963 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9213 (months ) Biowin4 (Primary Survey Model) : 3.4665 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5072 Biowin6 (MITI Non-Linear Model): 0.1265 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6311 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): 8.12E-005 Pa (6.09E-007 mm Hg) Log Koa (Koawin est ): 12.391 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0369 Octanol/air (Koa) model: 0.604 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.572 Mackay model : 0.747 Octanol/air (Koa) model: 0.98 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 143.8327 E-12 cm3/molecule-sec Half-Life = 0.074 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.892 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 25.199999 E-17 cm3/molecule-sec Half-Life = 0.045 Days (at 7E11 mol/cm3) Half-Life = 1.091 Hrs Fraction sorbed to airborne particulates (phi): 0.659 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.346E+005 Log Koc: 5.802 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 = 2.735 (BCF = 543.3) log Kow used: 4.46 (estimated) Volatilization from Water: Henry LC: 2.87E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.875E+006 hours (1.615E+005 days) Half-Life from Model Lake : 4.227E+007 hours (1.761E+006 days) Removal In Wastewater Treatment: Total removal: 53.91 percent Total biodegradation: 0.51 percent Total sludge adsorption: 53.40 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 0.00294 0.677 1000 Water 8.46 1.44e+003 1000 Soil 83.9 2.88e+003 1000 Sediment 7.62 1.3e+004 0 Persistence Time: 2.75e+003 hr
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