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5-(Benzylamino)-4-bromo-5-(bromomethyl)-2(5H)-furanone
BrCC1(OC(=O)\C=C1\Br)NCc2ccccc2
InChI=1S/C12H11Br2NO2/c13-8-12(10(14)6-11(16)17-12)15-7-9-4-2-1-3-5-9/h1-6,15H,7-8H2
JUPSNXLWIFIJDC-UHFFFAOYSA-N
CSID:8626617, http://www.chemspider.com/Chemical-Structure.8626617.html (accessed 03:37, Jul 24, 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) = 3.75 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 420.46 (Adapted Stein & Brown method) Melting Pt (deg C): 160.88 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.06E-007 (Modified Grain method) Subcooled liquid VP: 2.63E-006 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): 33.76 log Kow used: 3.75 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 285.48 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Aliphatic Amines Vinyl/Allyl Halides Benzyl Halides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.34E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.492E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.75 (KowWin est) Log Kaw used: -7.661 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.411 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7555 Biowin2 (Non-Linear Model) : 0.0032 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4338 (weeks-months) Biowin4 (Primary Survey Model) : 3.5213 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3172 Biowin6 (MITI Non-Linear Model): 0.0040 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.2553 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): 0.000351 Pa (2.63E-006 mm Hg) Log Koa (Koawin est ): 11.411 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00856 Octanol/air (Koa) model: 0.0632 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.236 Mackay model : 0.406 Octanol/air (Koa) model: 0.835 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 21.7608 E-12 cm3/molecule-sec Half-Life = 0.492 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.898 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.024500 E-17 cm3/molecule-sec Half-Life = 46.775 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 0.321 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2543 Log Koc: 3.405 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 = 2.190 (BCF = 154.7) log Kow used: 3.75 (estimated) Volatilization from Water: Henry LC: 5.34E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.083E+006 hours (8.68E+004 days) Half-Life from Model Lake : 2.273E+007 hours (9.469E+005 days) Removal In Wastewater Treatment: Total removal: 20.08 percent Total biodegradation: 0.24 percent Total sludge adsorption: 19.84 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 0.00533 11.7 1000 Water 11.3 900 1000 Soil 87.2 1.8e+003 1000 Sediment 1.48 8.1e+003 0 Persistence Time: 1.85e+003 hr
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