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6-[(7-Bromoheptyl)oxy]-1-benzofuran-3(2H)-one
BrCCCCCCCOc2ccc1c(OCC1=O)c2
InChI=1S/C15H19BrO3/c16-8-4-2-1-3-5-9-18-12-6-7-13-14(17)11-19-15(13)10-12/h6-7,10H,1-5,8-9,11H2
GFUSKSYJSVKDQZ-UHFFFAOYSA-N
CSID:9338306, http://www.chemspider.com/Chemical-Structure.9338306.html (accessed 09:52, Jul 12, 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) = 3.23 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 388.99 (Adapted Stein & Brown method) Melting Pt (deg C): 144.13 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.2E-006 (Modified Grain method) Subcooled liquid VP: 3.55E-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): 14.69 log Kow used: 3.23 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 37.773 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 : 2.67E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.448E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.23 (KowWin est) Log Kaw used: -4.962 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.192 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1423 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4652 (weeks-months) Biowin4 (Primary Survey Model) : 3.3693 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3403 Biowin6 (MITI Non-Linear Model): 0.0285 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1301 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): 0.00473 Pa (3.55E-005 mm Hg) Log Koa (Koawin est ): 8.192 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000634 Octanol/air (Koa) model: 3.82E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0224 Mackay model : 0.0483 Octanol/air (Koa) model: 0.00305 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 290.2959 E-12 cm3/molecule-sec Half-Life = 0.037 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 26.528 Min Ozone Reaction: OVERALL Ozone Rate Constant = 4.925000 E-17 cm3/molecule-sec Half-Life = 0.233 Days (at 7E11 mol/cm3) Half-Life = 5.585 Hrs Fraction sorbed to airborne particulates (phi): 0.0353 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 38 Log Koc: 1.580 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 = 1.790 (BCF = 61.66) log Kow used: 3.23 (estimated) Volatilization from Water: Henry LC: 2.67E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3968 hours (165.4 days) Half-Life from Model Lake : 4.344E+004 hours (1810 days) Removal In Wastewater Treatment: Total removal: 8.21 percent Total biodegradation: 0.14 percent Total sludge adsorption: 8.05 percent Total to Air: 0.01 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0348 0.763 1000 Water 18.7 900 1000 Soil 80.5 1.8e+003 1000 Sediment 0.721 8.1e+003 0 Persistence Time: 1.04e+003 hr
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