Try beta.chemspider
2-[(3-Bromophenyl)amino]-2-oxoethyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate
c1cc(cc(c1)Br)NC(=O)COC(=O)c2ccc3c(c2)OCCO3
InChI=1S/C17H14BrNO5/c18-12-2-1-3-13(9-12)19-16(20)10-24-17(21)11-4-5-14-15(8-11)23-7-6-22-14/h1-5,8-9H,6-7,10H2,(H,19,20)
PQAYMWSNDWBEFW-UHFFFAOYSA-N
CSID:1919801, http://www.chemspider.com/Chemical-Structure.1919801.html (accessed 07:23, Apr 29, 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) = 1.91 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 513.23 (Adapted Stein & Brown method) Melting Pt (deg C): 218.78 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.08E-010 (Modified Grain method) Subcooled liquid VP: 1.27E-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): 79.77 log Kow used: 1.91 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4208.6 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.63E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.987E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.91 (KowWin est) Log Kaw used: -11.567 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.477 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1401 Biowin2 (Non-Linear Model) : 0.0130 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2651 (weeks-months) Biowin4 (Primary Survey Model) : 3.5433 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3257 Biowin6 (MITI Non-Linear Model): 0.0625 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8908 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): 1.69E-006 Pa (1.27E-008 mm Hg) Log Koa (Koawin est ): 13.477 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.77 Octanol/air (Koa) model: 7.36 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.985 Mackay model : 0.993 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 205.3117 E-12 cm3/molecule-sec Half-Life = 0.052 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.625 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 5.185000 E-17 cm3/molecule-sec Half-Life = 0.221 Days (at 7E11 mol/cm3) Half-Life = 5.305 Hrs Fraction sorbed to airborne particulates (phi): 0.989 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 14.33 Log Koc: 1.156 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.804E-003 L/mol-sec Kb Half-Life at pH 8: 4.572 years Kb Half-Life at pH 7: 45.718 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.772 (BCF = 5.914) log Kow used: 1.91 (estimated) Volatilization from Water: Henry LC: 6.63E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.749E+010 hours (7.287E+008 days) Half-Life from Model Lake : 1.908E+011 hours (7.949E+009 days) Removal In Wastewater Treatment: Total removal: 2.17 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.08 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 6.7e-005 1.01 1000 Water 24.7 900 1000 Soil 75.2 1.8e+003 1000 Sediment 0.0863 8.1e+003 0 Persistence Time: 1.37e+003 hr
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