- Double-bond stereo
(E)-1-(1,3-Benzodioxol-5-yl)-N-(4-bromophenyl)methanimine
c1cc(ccc1/N=C/c2ccc3c(c2)OCO3)Br
InChI=1S/C14H10BrNO2/c15-11-2-4-12(5-3-11)16-8-10-1-6-13-14(7-10)18-9-17-13/h1-8H,9H2/b16-8+
SIWGMOUGLBGTRY-LZYBPNLTSA-N
CSID:258293, http://www.chemspider.com/Chemical-Structure.258293.html (accessed 03:59, Apr 19, 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) = 2.77 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 371.74 (Adapted Stein & Brown method) Melting Pt (deg C): 126.89 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.85E-006 (Modified Grain method) Subcooled liquid VP: 4E-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): 50.2 log Kow used: 2.77 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 594.75 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Schiff Bases Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.31E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.069E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.77 (KowWin est) Log Kaw used: -3.525 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.295 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.2023 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3737 (weeks-months) Biowin4 (Primary Survey Model) : 3.2359 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0025 Biowin6 (MITI Non-Linear Model): 0.0139 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5666 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): 0.00533 Pa (4E-005 mm Hg) Log Koa (Koawin est ): 6.295 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000563 Octanol/air (Koa) model: 4.84E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0199 Mackay model : 0.0431 Octanol/air (Koa) model: 3.87E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 277.0620 E-12 cm3/molecule-sec Half-Life = 0.039 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 27.796 Min Ozone Reaction: OVERALL Ozone Rate Constant = 9.639999 E-17 cm3/molecule-sec Half-Life = 0.119 Days (at 7E11 mol/cm3) Half-Life = 2.853 Hrs Fraction sorbed to airborne particulates (phi): 0.0315 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 364.8 Log Koc: 2.562 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 = 1.432 (BCF = 27.02) log Kow used: 2.77 (estimated) Volatilization from Water: Henry LC: 7.31E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 141.5 hours (5.894 days) Half-Life from Model Lake : 1689 hours (70.39 days) Removal In Wastewater Treatment: Total removal: 4.54 percent Total biodegradation: 0.11 percent Total sludge adsorption: 4.03 percent Total to Air: 0.40 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0371 0.699 1000 Water 20.6 900 1000 Soil 79.1 1.8e+003 1000 Sediment 0.286 8.1e+003 0 Persistence Time: 961 hr
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