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7-Bromo-4H-benzo[h]chromen-4-one
Brc1c3c(ccc1)c2O/C=C\C(=O)c2cc3
InChI=1S/C13H7BrO2/c14-11-3-1-2-9-8(11)4-5-10-12(15)6-7-16-13(9)10/h1-7H
CYWBNVMCHOQYLG-UHFFFAOYSA-N
CSID:9754726, http://www.chemspider.com/Chemical-Structure.9754726.html (accessed 03:54, Jul 5, 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) = 3.22 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 361.27 (Adapted Stein & Brown method) Melting Pt (deg C): 131.41 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.11E-006 (Modified Grain method) Subcooled liquid VP: 7.12E-005 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): 30.25 log Kow used: 3.22 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 49.255 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.54E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.311E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.22 (KowWin est) Log Kaw used: -6.201 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.421 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1657 Biowin2 (Non-Linear Model) : 0.0016 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4241 (weeks-months) Biowin4 (Primary Survey Model) : 3.2654 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2291 Biowin6 (MITI Non-Linear Model): 0.0622 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3934 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): 0.00949 Pa (7.12E-005 mm Hg) Log Koa (Koawin est ): 9.421 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000316 Octanol/air (Koa) model: 0.000647 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0113 Mackay model : 0.0247 Octanol/air (Koa) model: 0.0492 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 93.0299 E-12 cm3/molecule-sec Half-Life = 0.115 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.380 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 4.375000 E-17 cm3/molecule-sec Half-Life = 0.262 Days (at 7E11 mol/cm3) Half-Life = 6.287 Hrs Fraction sorbed to airborne particulates (phi): 0.018 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 106.2 Log Koc: 2.026 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 = 1.781 (BCF = 60.44) log Kow used: 3.22 (estimated) Volatilization from Water: Henry LC: 1.54E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.306E+004 hours (2627 days) Half-Life from Model Lake : 6.881E+005 hours (2.867E+004 days) Removal In Wastewater Treatment: Total removal: 8.06 percent Total biodegradation: 0.14 percent Total sludge adsorption: 7.92 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 0.0495 1.92 1000 Water 16 900 1000 Soil 83.4 1.8e+003 1000 Sediment 0.6 8.1e+003 0 Persistence Time: 1.27e+003 hr
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