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9-Bromo-5-(4-bromophenyl)-2-(2-furyl)-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine
c1cc(oc1)C2=NN3C(C2)c4cc(ccc4OC3c5ccc(cc5)Br)Br
InChI=1S/C20H14Br2N2O2/c21-13-5-3-12(4-6-13)20-24-17(11-16(23-24)19-2-1-9-25-19)15-10-14(22)7-8-18(15)26-20/h1-10,17,20H,11H2
FABVMXIOAKGBLA-UHFFFAOYSA-N
CSID:3741151, http://www.chemspider.com/Chemical-Structure.3741151.html (accessed 18:13, 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) = 6.02 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 497.84 (Adapted Stein & Brown method) Melting Pt (deg C): 211.59 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.24E-010 (Modified Grain method) Subcooled liquid VP: 3.11E-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): 0.00764 log Kow used: 6.02 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.88509 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Vinyl/Allyl Halides Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.67E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.646E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.02 (KowWin est) Log Kaw used: -6.450 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.470 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0179 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0356 (months ) Biowin4 (Primary Survey Model) : 3.0358 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3350 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0019 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): 4.15E-006 Pa (3.11E-008 mm Hg) Log Koa (Koawin est ): 12.470 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.723 Octanol/air (Koa) model: 0.724 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.963 Mackay model : 0.983 Octanol/air (Koa) model: 0.983 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 354.8760 E-12 cm3/molecule-sec Half-Life = 0.030 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 21.701 Min Ozone Reaction: OVERALL Ozone Rate Constant = 5.800900 E-17 cm3/molecule-sec Half-Life = 0.198 Days (at 7E11 mol/cm3) Half-Life = 4.741 Hrs Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.973 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.359E+005 Log Koc: 5.639 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 = 3.932 (BCF = 8545) log Kow used: 6.02 (estimated) Volatilization from Water: Henry LC: 8.67E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.47E+005 hours (6127 days) Half-Life from Model Lake : 1.604E+006 hours (6.685E+004 days) Removal In Wastewater Treatment: Total removal: 92.24 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.47 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 0.00758 0.628 1000 Water 2.95 1.44e+003 1000 Soil 37.3 2.88e+003 1000 Sediment 59.8 1.3e+004 0 Persistence Time: 3.82e+003 hr
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