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- Double-bond stereo
2-(2-Bromo-4-methylphenoxy)-N'-[(E)-(5-methyl-2-thienyl)methylene]acetohydrazide
Cc1ccc(c(c1)Br)OCC(=O)N/N=C/c2ccc(s2)C
InChI=1S/C15H15BrN2O2S/c1-10-3-6-14(13(16)7-10)20-9-15(19)18-17-8-12-5-4-11(2)21-12/h3-8H,9H2,1-2H3,(H,18,19)/b17-8+
QPKYXXNLKLMHJZ-CAOOACKPSA-N
CSID:5268123, http://www.chemspider.com/Chemical-Structure.5268123.html (accessed 00:30, 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
No predicted properties have been calculated for this compound.
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 4.41 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 490.16 (Adapted Stein & Brown method) Melting Pt (deg C): 208.00 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.58E-010 (Modified Grain method) Subcooled liquid VP: 4.86E-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): 0.8265 log Kow used: 4.41 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 9.4983 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.95E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.263E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.41 (KowWin est) Log Kaw used: -9.098 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.508 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7036 Biowin2 (Non-Linear Model) : 0.3818 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0437 (months ) Biowin4 (Primary Survey Model) : 3.1044 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1452 Biowin6 (MITI Non-Linear Model): 0.0341 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1475 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): 6.48E-006 Pa (4.86E-008 mm Hg) Log Koa (Koawin est ): 13.508 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.463 Octanol/air (Koa) model: 7.91 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.944 Mackay model : 0.974 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 49.4792 E-12 cm3/molecule-sec Half-Life = 0.216 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.594 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.959 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.225E+004 Log Koc: 4.508 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 = 2.699 (BCF = 500.3) log Kow used: 4.41 (estimated) Volatilization from Water: Henry LC: 1.95E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.754E+007 hours (2.397E+006 days) Half-Life from Model Lake : 6.277E+008 hours (2.615E+007 days) Removal In Wastewater Treatment: Total removal: 51.22 percent Total biodegradation: 0.49 percent Total sludge adsorption: 50.73 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 0.00221 5.19 1000 Water 7.94 1.44e+003 1000 Soil 85.7 2.88e+003 1000 Sediment 6.35 1.3e+004 0 Persistence Time: 3.02e+003 hr
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