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- Double-bond stereo
(2-Bromophenyl)({(Z)-[1-(4-methylphenyl)ethylidene]amino}oxy)methanone
Cc1ccc(cc1)/C(=N\OC(=O)c2ccccc2Br)/C
InChI=1S/C16H14BrNO2/c1-11-7-9-13(10-8-11)12(2)18-20-16(19)14-5-3-4-6-15(14)17/h3-10H,1-2H3/b18-12-
DZXHCQWXNXWLCK-PDGQHHTCSA-N
CSID:4539896, http://www.chemspider.com/Chemical-Structure.4539896.html (accessed 07:06, Jul 6, 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) = 5.24 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 387.56 (Adapted Stein & Brown method) Melting Pt (deg C): 128.57 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.53E-006 (Modified Grain method) Subcooled liquid VP: 1.66E-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): 0.2676 log Kow used: 5.24 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.17411 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.69E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.499E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.24 (KowWin est) Log Kaw used: -3.959 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.199 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5337 Biowin2 (Non-Linear Model) : 0.0568 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2542 (weeks-months) Biowin4 (Primary Survey Model) : 3.1464 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0018 Biowin6 (MITI Non-Linear Model): 0.0137 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3787 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): 0.00221 Pa (1.66E-005 mm Hg) Log Koa (Koawin est ): 9.199 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00136 Octanol/air (Koa) model: 0.000388 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0467 Mackay model : 0.0978 Octanol/air (Koa) model: 0.0301 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 7.5288 E-12 cm3/molecule-sec Half-Life = 1.421 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 17.048 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0722 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.272E+004 Log Koc: 4.515 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.056E-001 L/mol-sec Kb Half-Life at pH 8: 39.020 days Kb Half-Life at pH 7: 1.068 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.332 (BCF = 2146) log Kow used: 5.24 (estimated) Volatilization from Water: Henry LC: 2.69E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 398.6 hours (16.61 days) Half-Life from Model Lake : 4501 hours (187.5 days) Removal In Wastewater Treatment: Total removal: 83.99 percent Total biodegradation: 0.72 percent Total sludge adsorption: 83.25 percent Total to Air: 0.02 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.602 34.1 1000 Water 9.23 900 1000 Soil 55 1.8e+003 1000 Sediment 35.1 8.1e+003 0 Persistence Time: 1.68e+003 hr
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