Try beta.chemspider
6-(2-Fluorophenyl)-3-(propylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CCCSc1nc2c(nn1)-c3ccccc3NC(O2)c4ccccc4F
InChI=1S/C19H17FN4OS/c1-2-11-26-19-22-18-16(23-24-19)13-8-4-6-10-15(13)21-17(25-18)12-7-3-5-9-14(12)20/h3-10,17,21H,2,11H2,1H3
HSMHKPZEPAUSBN-UHFFFAOYSA-N
CSID:2134217, http://www.chemspider.com/Chemical-Structure.2134217.html (accessed 00:14, 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) = 5.57 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 496.70 (Adapted Stein & Brown method) Melting Pt (deg C): 211.06 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.51E-010 (Modified Grain method) Subcooled liquid VP: 3.33E-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): 0.03072 log Kow used: 5.57 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.51512 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.41E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.539E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.57 (KowWin est) Log Kaw used: -9.239 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.809 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -1.0608 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5341 (recalcitrant) Biowin4 (Primary Survey Model) : 3.1587 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4134 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4569 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): 4.44E-006 Pa (3.33E-008 mm Hg) Log Koa (Koawin est ): 14.809 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.676 Octanol/air (Koa) model: 158 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.961 Mackay model : 0.982 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 216.5574 E-12 cm3/molecule-sec Half-Life = 0.049 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.593 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 10.500000 E-17 cm3/molecule-sec Half-Life = 0.109 Days (at 7E11 mol/cm3) Half-Life = 2.619 Hrs Fraction sorbed to airborne particulates (phi): 0.971 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 9930 Log Koc: 3.997 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 = 3.592 (BCF = 3912) log Kow used: 5.57 (estimated) Volatilization from Water: Henry LC: 1.41E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.97E+007 hours (3.321E+006 days) Half-Life from Model Lake : 8.695E+008 hours (3.623E+007 days) Removal In Wastewater Treatment: Total removal: 89.10 percent Total biodegradation: 0.75 percent Total sludge adsorption: 88.35 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 0.00057 0.816 1000 Water 1.92 4.32e+003 1000 Soil 67.8 8.64e+003 1000 Sediment 30.2 3.89e+004 0 Persistence Time: 1.07e+004 hr
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