2-(5-Bromo-2,4-dimethoxybenzylidene)-1H-indene-1,3(2H)-dione
COc1cc(c(cc1C=C2C(=O)c3ccccc3C2=O)Br)OC
InChI=1S/C18H13BrO4/c1-22-15-9-16(23-2)14(19)8-10(15)7-13-17(20)11-5-3-4-6-12(11)18(13)21/h3-9H,1-2H3
XMGCELRRHGSGLZ-UHFFFAOYSA-N
CSID:1019072, http://www.chemspider.com/Chemical-Structure.1019072.html (accessed 04:31, Apr 18, 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) = 4.48 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 467.42 (Adapted Stein & Brown method) Melting Pt (deg C): 197.38 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.77E-009 (Modified Grain method) Subcooled liquid VP: 1.81E-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): 0.673 log Kow used: 4.48 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.16483 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.23E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.021E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.48 (KowWin est) Log Kaw used: -11.299 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.779 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7370 Biowin2 (Non-Linear Model) : 0.4066 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0772 (months ) Biowin4 (Primary Survey Model) : 3.2656 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4509 Biowin6 (MITI Non-Linear Model): 0.1617 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3969 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): 2.41E-005 Pa (1.81E-007 mm Hg) Log Koa (Koawin est ): 15.779 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.124 Octanol/air (Koa) model: 1.48E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.818 Mackay model : 0.909 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 76.9594 E-12 cm3/molecule-sec Half-Life = 0.139 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.668 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec Half-Life = 0.546 Days (at 7E11 mol/cm3) Half-Life = 13.097 Hrs Fraction sorbed to airborne particulates (phi): 0.863 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 529.3 Log Koc: 2.724 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 = 1.907 (BCF = 80.72) log Kow used: 4.48 (estimated) Volatilization from Water: Henry LC: 1.23E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.196E+009 hours (3.832E+008 days) Half-Life from Model Lake : 1.003E+011 hours (4.18E+009 days) Removal In Wastewater Treatment: Total removal: 54.97 percent Total biodegradation: 0.51 percent Total sludge adsorption: 54.46 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 4.03e-006 2.66 1000 Water 7.72 1.44e+003 1000 Soil 85 2.88e+003 1000 Sediment 7.28 1.3e+004 0 Persistence Time: 3.08e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight