Try beta.chemspider
1-(7-Bromo-2,3-dihydro-1,4-benzodioxin-6-yl)-2-phenylethanone
c1ccc(cc1)CC(=O)c2cc3c(cc2Br)OCCO3
InChI=1S/C16H13BrO3/c17-13-10-16-15(19-6-7-20-16)9-12(13)14(18)8-11-4-2-1-3-5-11/h1-5,9-10H,6-8H2
JKMNAXMPRIKLNS-UHFFFAOYSA-N
CSID:590852, http://www.chemspider.com/Chemical-Structure.590852.html (accessed 18:52, 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) = 2.89 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 391.56 (Adapted Stein & Brown method) Melting Pt (deg C): 144.18 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.27E-007 (Modified Grain method) Subcooled liquid VP: 1.33E-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): 26.01 log Kow used: 2.89 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 93.425 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.83E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.398E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.89 (KowWin est) Log Kaw used: -7.805 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.695 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4522 Biowin2 (Non-Linear Model) : 0.0646 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1825 (months ) Biowin4 (Primary Survey Model) : 3.1936 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2404 Biowin6 (MITI Non-Linear Model): 0.0846 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4467 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): 0.00177 Pa (1.33E-005 mm Hg) Log Koa (Koawin est ): 10.695 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00169 Octanol/air (Koa) model: 0.0122 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0576 Mackay model : 0.119 Octanol/air (Koa) model: 0.493 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 19.5612 E-12 cm3/molecule-sec Half-Life = 0.547 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.562 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0884 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 366.3 Log Koc: 2.564 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 = 0.689 (BCF = 4.884) log Kow used: 2.89 (estimated) Volatilization from Water: Henry LC: 3.83E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.795E+006 hours (1.164E+005 days) Half-Life from Model Lake : 3.049E+007 hours (1.27E+006 days) Removal In Wastewater Treatment: Total removal: 4.86 percent Total biodegradation: 0.12 percent Total sludge adsorption: 4.74 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 0.00212 13.1 1000 Water 11.3 1.44e+003 1000 Soil 88.5 2.88e+003 1000 Sediment 0.22 1.3e+004 0 Persistence Time: 2.62e+003 hr
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