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5-(4-Butoxyphenyl)-2-(4-ethoxyphenyl)-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine
CCCCOc1ccc(cc1)C2N3C(CC(=N3)c4ccc(cc4)OCC)c5ccccc5O2
InChI=1S/C28H30N2O3/c1-3-5-18-32-23-16-12-21(13-17-23)28-30-26(24-8-6-7-9-27(24)33-28)19-25(29-30)20-10-14-22(15-11-20)31-4-2/h6-17,26,28H,3-5,18-19H2,1-2H3
XSZDHVSPNKKBEJ-UHFFFAOYSA-N
CSID:4306264, http://www.chemspider.com/Chemical-Structure.4306264.html (accessed 06:02, Jun 1, 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) = 8.08 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 547.81 (Adapted Stein & Brown method) Melting Pt (deg C): 234.93 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.05E-012 (Modified Grain method) Subcooled liquid VP: 1.66E-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): 0.0002076 log Kow used: 8.08 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 8.9785e-005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.84E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.539E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 8.08 (KowWin est) Log Kaw used: -8.622 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.702 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0410 Biowin2 (Non-Linear Model) : 0.9951 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3451 (weeks-months) Biowin4 (Primary Survey Model) : 3.7097 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2785 Biowin6 (MITI Non-Linear Model): 0.0893 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2018 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): 2.21E-007 Pa (1.66E-009 mm Hg) Log Koa (Koawin est ): 16.702 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 13.6 Octanol/air (Koa) model: 1.24E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 221.2338 E-12 cm3/molecule-sec Half-Life = 0.048 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.580 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.443E+007 Log Koc: 7.736 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 = 3.326 (BCF = 2119) log Kow used: 8.08 (estimated) Volatilization from Water: Henry LC: 5.84E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.109E+007 hours (8.788E+005 days) Half-Life from Model Lake : 2.301E+008 hours (9.587E+006 days) Removal In Wastewater Treatment: Total removal: 94.02 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.24 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 0.0151 1.16 1000 Water 1.88 900 1000 Soil 29.8 1.8e+003 1000 Sediment 68.3 8.1e+003 0 Persistence Time: 3.2e+003 hr
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