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6-[4-(Allyloxy)phenyl]-3-[(4-methylbenzyl)sulfanyl]-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine
Cc1ccc(cc1)CSc2nc3c(nn2)-c4ccccc4NC(O3)c5ccc(cc5)OCC=C
InChI=1S/C27H24N4O2S/c1-3-16-32-21-14-12-20(13-15-21)25-28-23-7-5-4-6-22(23)24-26(33-25)29-27(31-30-24)34-17-19-10-8-18(2)9-11-19/h3-15,25,28H,1,16-17H2,2H3
JDEKCFQNOWQEOD-UHFFFAOYSA-N
CSID:2170085, http://www.chemspider.com/Chemical-Structure.2170085.html (accessed 14:42, May 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) = 7.57 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 617.91 (Adapted Stein & Brown method) Melting Pt (deg C): 267.68 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.43E-014 (Modified Grain method) Subcooled liquid VP: 2.51E-011 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): 0.0001431 log Kow used: 7.57 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00040235 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 : 4.74E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.340E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.57 (KowWin est) Log Kaw used: -11.713 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.283 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1119 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5867 (recalcitrant) Biowin4 (Primary Survey Model) : 3.0094 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5461 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2067 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): 3.35E-009 Pa (2.51E-011 mm Hg) Log Koa (Koawin est ): 19.283 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 896 Octanol/air (Koa) model: 4.71E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 274.8389 E-12 cm3/molecule-sec Half-Life = 0.039 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 28.020 Min Ozone Reaction: OVERALL Ozone Rate Constant = 11.700000 E-17 cm3/molecule-sec Half-Life = 0.098 Days (at 7E11 mol/cm3) Half-Life = 2.351 Hrs Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.785E+005 Log Koc: 5.445 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 = 4.024 (BCF = 1.057e+004) log Kow used: 7.57 (estimated) Volatilization from Water: Henry LC: 4.74E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.674E+010 hours (1.114E+009 days) Half-Life from Model Lake : 2.917E+011 hours (1.215E+010 days) Removal In Wastewater Treatment: Total removal: 93.98 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.21 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 0.00144 0.668 1000 Water 0.688 4.32e+003 1000 Soil 46.4 8.64e+003 1000 Sediment 52.9 3.89e+004 0 Persistence Time: 1.25e+004 hr
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