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- Double-bond stereo
(2E)-5-Bromo-1-[(Z)-[(5-bromo-2-pyridinyl)imino](mesityl)methyl]-2(1H)-pyridinimine
Brc3ccc(\N=C(\c1c(cc(cc1C)C)C)N2/C=C(/Br)\C=C/C2=[N@H])nc3
InChI=1S/C20H18Br2N4/c1-12-8-13(2)19(14(3)9-12)20(25-18-7-5-15(21)10-24-18)26-11-16(22)4-6-17(26)23/h4-11,23H,1-3H3/b23-17+,25-20-
LVPGBBOAECURIB-PONMDCNGSA-N
CSID:9411880, http://www.chemspider.com/Chemical-Structure.9411880.html (accessed 12:42, Jun 11, 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) = 4.37 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 522.60 (Adapted Stein & Brown method) Melting Pt (deg C): 223.15 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.54E-011 (Modified Grain method) Subcooled liquid VP: 7.33E-009 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): 0.1931 log Kow used: 4.37 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.5665 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Halides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.35E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.790E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.37 (KowWin est) Log Kaw used: -11.017 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.387 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3747 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6055 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8211 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2845 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0232 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): 9.77E-007 Pa (7.33E-009 mm Hg) Log Koa (Koawin est ): 15.387 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.07 Octanol/air (Koa) model: 598 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.991 Mackay model : 0.996 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 137.9214 E-12 cm3/molecule-sec Half-Life = 0.078 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.931 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.113400 E-17 cm3/molecule-sec Half-Life = 10.106 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.539E+006 Log Koc: 6.815 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 = 2.667 (BCF = 464.2) log Kow used: 4.37 (estimated) Volatilization from Water: Henry LC: 2.35E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.425E+009 hours (2.261E+008 days) Half-Life from Model Lake : 5.919E+010 hours (2.466E+009 days) Removal In Wastewater Treatment: Total removal: 49.06 percent Total biodegradation: 0.47 percent Total sludge adsorption: 48.59 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 6.78e-005 1.85 1000 Water 3.71 4.32e+003 1000 Soil 92.2 8.64e+003 1000 Sediment 4.11 3.89e+004 0 Persistence Time: 8.42e+003 hr
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