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5-(1,3-Benzodioxol-5-yl)-2-phenyl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine
c1ccc(cc1)C2=NN3C(C2)c4ccccc4OC3c5ccc6c(c5)OCO6
InChI=1S/C23H18N2O3/c1-2-6-15(7-3-1)18-13-19-17-8-4-5-9-20(17)28-23(25(19)24-18)16-10-11-21-22(12-16)27-14-26-21/h1-12,19,23H,13-14H2
LMMKBNXBWCWDKV-UHFFFAOYSA-N
CSID:2112379, http://www.chemspider.com/Chemical-Structure.2112379.html (accessed 21:19, Jul 7, 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) = 4.63 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 496.08 (Adapted Stein & Brown method) Melting Pt (deg C): 210.77 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.67E-010 (Modified Grain method) Subcooled liquid VP: 3.45E-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): 0.5137 log Kow used: 4.63 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.5248 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.00E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.482E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.63 (KowWin est) Log Kaw used: -7.388 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.018 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1365 Biowin2 (Non-Linear Model) : 0.0063 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3272 (weeks-months) Biowin4 (Primary Survey Model) : 3.3759 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0570 Biowin6 (MITI Non-Linear Model): 0.0050 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5292 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): 4.6E-006 Pa (3.45E-008 mm Hg) Log Koa (Koawin est ): 12.018 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.652 Octanol/air (Koa) model: 0.256 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.959 Mackay model : 0.981 Octanol/air (Koa) model: 0.953 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 429.1119 E-12 cm3/molecule-sec Half-Life = 0.025 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 17.947 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): 0.97 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.284E+004 Log Koc: 4.359 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 = 2.868 (BCF = 738.1) log Kow used: 4.63 (estimated) Volatilization from Water: Henry LC: 1E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.127E+006 hours (4.695E+004 days) Half-Life from Model Lake : 1.229E+007 hours (5.122E+005 days) Removal In Wastewater Treatment: Total removal: 62.65 percent Total biodegradation: 0.57 percent Total sludge adsorption: 62.08 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 0.0174 0.495 1000 Water 14.1 900 1000 Soil 71.7 1.8e+003 1000 Sediment 14.2 8.1e+003 0 Persistence Time: 1.27e+003 hr
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