5-(4-Isopropylphenyl)-2-(4-methylphenyl)-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine
Cc1ccc(cc1)C2=NN3C(C2)c4ccccc4OC3c5ccc(cc5)C(C)C
InChI=1S/C26H26N2O/c1-17(2)19-12-14-21(15-13-19)26-28-24(22-6-4-5-7-25(22)29-26)16-23(27-28)20-10-8-18(3)9-11-20/h4-15,17,24,26H,16H2,1-3H3
HDYHUPWQSNOGGT-UHFFFAOYSA-N
CSID:3520072, http://www.chemspider.com/Chemical-Structure.3520072.html (accessed 18:28, Apr 19, 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) = 7.96 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 493.50 (Adapted Stein & Brown method) Melting Pt (deg C): 209.56 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.4E-010 (Modified Grain method) Subcooled liquid VP: 4.01E-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): 0.0006251 log Kow used: 7.96 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00061975 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.15E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.543E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.96 (KowWin est) Log Kaw used: -6.328 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.288 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8067 Biowin2 (Non-Linear Model) : 0.7270 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1461 (months ) Biowin4 (Primary Survey Model) : 3.2359 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0992 Biowin6 (MITI Non-Linear Model): 0.0123 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7972 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): 5.35E-006 Pa (4.01E-008 mm Hg) Log Koa (Koawin est ): 14.288 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.561 Octanol/air (Koa) model: 47.6 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.953 Mackay model : 0.978 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 165.1245 E-12 cm3/molecule-sec Half-Life = 0.065 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.777 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.966 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.689E+007 Log Koc: 7.228 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 = 3.495 (BCF = 3123) log Kow used: 7.96 (estimated) Volatilization from Water: Henry LC: 1.15E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.957E+004 hours (4149 days) Half-Life from Model Lake : 1.086E+006 hours (4.527E+004 days) Removal In Wastewater Treatment: Total removal: 94.01 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 0.0142 1.55 1000 Water 1.39 1.44e+003 1000 Soil 30.9 2.88e+003 1000 Sediment 67.7 1.3e+004 0 Persistence Time: 4.78e+003 hr
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