4-Bromo-N-(2,3-dihydro-1,4-benzodioxin-6-yl)benzamide
c1cc(ccc1C(=O)Nc2ccc3c(c2)OCCO3)Br
InChI=1S/C15H12BrNO3/c16-11-3-1-10(2-4-11)15(18)17-12-5-6-13-14(9-12)20-8-7-19-13/h1-6,9H,7-8H2,(H,17,18)
WTWQIRJUIIBKBL-UHFFFAOYSA-N
CSID:640006, http://www.chemspider.com/Chemical-Structure.640006.html (accessed 06:18, Mar 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) = 1.98 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 463.85 (Adapted Stein & Brown method) Melting Pt (deg C): 195.71 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.56E-009 (Modified Grain method) Subcooled liquid VP: 2.22E-007 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): 158.6 log Kow used: 1.98 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6678.4 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.03E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.870E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.98 (KowWin est) Log Kaw used: -9.376 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.356 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0065 Biowin2 (Non-Linear Model) : 0.0005 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2531 (weeks-months) Biowin4 (Primary Survey Model) : 3.3980 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1052 Biowin6 (MITI Non-Linear Model): 0.0197 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0886 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): 2.96E-005 Pa (2.22E-007 mm Hg) Log Koa (Koawin est ): 11.356 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.101 Octanol/air (Koa) model: 0.0557 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.785 Mackay model : 0.89 Octanol/air (Koa) model: 0.817 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 237.3123 E-12 cm3/molecule-sec Half-Life = 0.045 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.541 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): 0.838 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 52.73 Log Koc: 1.722 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 = 0.821 (BCF = 6.621) log Kow used: 1.98 (estimated) Volatilization from Water: Henry LC: 1.03E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.039E+008 hours (4.33E+006 days) Half-Life from Model Lake : 1.134E+009 hours (4.723E+007 days) Removal In Wastewater Treatment: Total removal: 2.23 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.13 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 0.000608 0.898 1000 Water 23.5 900 1000 Soil 76.4 1.8e+003 1000 Sediment 0.0885 8.1e+003 0 Persistence Time: 1.4e+003 hr
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