Try beta.chemspider
3-(4-Bromobenzylidene)-1,5-dioxaspiro[5.5]undecane-2,4-dione
c1cc(ccc1C=C2C(=O)OC3(CCCCC3)OC2=O)Br
InChI=1S/C16H15BrO4/c17-12-6-4-11(5-7-12)10-13-14(18)20-16(21-15(13)19)8-2-1-3-9-16/h4-7,10H,1-3,8-9H2
DEIKHUVKPFPGID-UHFFFAOYSA-N
CSID:2964547, http://www.chemspider.com/Chemical-Structure.2964547.html (accessed 01:56, Jul 4, 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) = 9.08 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 479.11 (Adapted Stein & Brown method) Melting Pt (deg C): 183.11 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.07E-009 (Modified Grain method) Subcooled liquid VP: 9.22E-008 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): 0.0001079 log Kow used: 9.08 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.3247 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.49E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.865E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 9.08 (KowWin est) Log Kaw used: -7.215 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.295 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6344 Biowin2 (Non-Linear Model) : 0.9416 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3554 (weeks-months) Biowin4 (Primary Survey Model) : 3.4920 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7269 Biowin6 (MITI Non-Linear Model): 0.7052 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2098 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): 1.23E-005 Pa (9.22E-008 mm Hg) Log Koa (Koawin est ): 16.295 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.244 Octanol/air (Koa) model: 4.84E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.898 Mackay model : 0.951 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 18.8645 E-12 cm3/molecule-sec Half-Life = 0.567 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.804 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): 0.925 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2316 Log Koc: 3.365 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 = 1.965 (BCF = 92.15) log Kow used: 9.08 (estimated) Volatilization from Water: Henry LC: 1.49E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.364E+005 hours (3.068E+004 days) Half-Life from Model Lake : 8.033E+006 hours (3.347E+005 days) Removal In Wastewater Treatment: Total removal: 94.03 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.26 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 0.0337 6.67 1000 Water 1.7 900 1000 Soil 35.8 1.8e+003 1000 Sediment 62.5 8.1e+003 0 Persistence Time: 3.67e+003 hr
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