Try beta.chemspider
9-Chloro-5-phenyl-2-(2-thienyl)-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine
c1ccc(cc1)C2N3C(CC(=N3)c4cccs4)c5cc(ccc5O2)Cl
InChI=1S/C20H15ClN2OS/c21-14-8-9-18-15(11-14)17-12-16(19-7-4-10-25-19)22-23(17)20(24-18)13-5-2-1-3-6-13/h1-11,17,20H,12H2
VFFURTPDJYYADZ-UHFFFAOYSA-N
CSID:2375521, http://www.chemspider.com/Chemical-Structure.2375521.html (accessed 00:51, 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) = 5.67 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 472.79 (Adapted Stein & Brown method) Melting Pt (deg C): 199.89 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.9E-009 (Modified Grain method) Subcooled liquid VP: 1.33E-007 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): 0.06975 log Kow used: 5.67 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.62764 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Vinyl/Allyl Halides Vinyl/Allyl Ethers Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.28E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.315E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.67 (KowWin est) Log Kaw used: -5.757 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.427 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2422 Biowin2 (Non-Linear Model) : 0.0034 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2286 (months ) Biowin4 (Primary Survey Model) : 3.2130 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2700 Biowin6 (MITI Non-Linear Model): 0.0006 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2491 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): 1.77E-005 Pa (1.33E-007 mm Hg) Log Koa (Koawin est ): 11.427 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.169 Octanol/air (Koa) model: 0.0656 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.859 Mackay model : 0.931 Octanol/air (Koa) model: 0.84 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 282.9302 E-12 cm3/molecule-sec Half-Life = 0.038 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 27.219 Min Ozone Reaction: OVERALL Ozone Rate Constant = 5.803330 E-17 cm3/molecule-sec Half-Life = 0.197 Days (at 7E11 mol/cm3) Half-Life = 4.739 Hrs Fraction sorbed to airborne particulates (phi): 0.895 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.691E+005 Log Koc: 5.430 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 = 3.670 (BCF = 4672) log Kow used: 5.67 (estimated) Volatilization from Water: Henry LC: 4.28E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.62E+004 hours (1092 days) Half-Life from Model Lake : 2.86E+005 hours (1.192E+004 days) Removal In Wastewater Treatment: Total removal: 90.08 percent Total biodegradation: 0.76 percent Total sludge adsorption: 89.33 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 0.0108 0.761 1000 Water 4.41 1.44e+003 1000 Soil 44 2.88e+003 1000 Sediment 51.6 1.3e+004 0 Persistence Time: 3.24e+003 hr
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