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2,3-Dibromo-3-(4-chlorophenyl)-1-(2,4-dichloro-5-fluorophenyl)-1-propanone
c1cc(ccc1C(C(C(=O)c2cc(c(cc2Cl)Cl)F)Br)Br)Cl
InChI=1S/C15H8Br2Cl3FO/c16-13(7-1-3-8(18)4-2-7)14(17)15(22)9-5-12(21)11(20)6-10(9)19/h1-6,13-14H
HVGWKIPHISYLJK-UHFFFAOYSA-N
CSID:17269134, http://www.chemspider.com/Chemical-Structure.17269134.html (accessed 02:26, Jul 6, 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) = 6.55 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 442.79 (Adapted Stein & Brown method) Melting Pt (deg C): 179.59 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.83E-008 (Modified Grain method) Subcooled liquid VP: 7.42E-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): 0.002149 log Kow used: 6.55 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.01476 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Benzyl Halides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.63E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.484E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.55 (KowWin est) Log Kaw used: -6.567 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.117 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.9282 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.1264 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7076 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4078 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7498 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): 9.89E-005 Pa (7.42E-007 mm Hg) Log Koa (Koawin est ): 13.117 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0303 Octanol/air (Koa) model: 3.21 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.523 Mackay model : 0.708 Octanol/air (Koa) model: 0.996 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 3.0587 E-12 cm3/molecule-sec Half-Life = 3.497 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 41.962 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.615 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7.184E+004 Log Koc: 4.856 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 = 3.501 (BCF = 3168) log Kow used: 6.55 (estimated) Volatilization from Water: Henry LC: 6.63E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.954E+005 hours (8140 days) Half-Life from Model Lake : 2.131E+006 hours (8.881E+004 days) Removal In Wastewater Treatment: Total removal: 93.50 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.72 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 0.0128 83.9 1000 Water 0.8 4.32e+003 1000 Soil 54.3 8.64e+003 1000 Sediment 44.9 3.89e+004 0 Persistence Time: 1.39e+004 hr
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