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- Double-bond stereo
(2E)-2-[4-(Allyloxy)-3-methoxybenzylidene]-6-(4-fluorobenzyl)-7H-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7(2H)-dione
Fc1ccc(cc1)CC\2=N\N3C(=O)C(\S\C3=N\C/2=O)=C/c4ccc(OC\C=C)c(OC)c4
InChI=1S/C23H18FN3O4S/c1-3-10-31-18-9-6-15(12-19(18)30-2)13-20-22(29)27-23(32-20)25-21(28)17(26-27)11-14-4-7-16(24)8-5-14/h3-9,12-13H,1,10-11H2,2H3/b20-13+
OQRWNOCXUIZWDE-DEDYPNTBSA-N
CSID:4831770, http://www.chemspider.com/Chemical-Structure.4831770.html (accessed 00:32, Jul 7, 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) = 4.45 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 629.74 (Adapted Stein & Brown method) Melting Pt (deg C): 273.20 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.27E-014 (Modified Grain method) Subcooled liquid VP: 1.23E-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): 0.2289 log Kow used: 4.45 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.13165 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.08E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.891E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.45 (KowWin est) Log Kaw used: -12.355 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.805 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0411 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6034 (recalcitrant) Biowin4 (Primary Survey Model) : 3.2955 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1467 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0546 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): 1.64E-009 Pa (1.23E-011 mm Hg) Log Koa (Koawin est ): 16.805 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.83E+003 Octanol/air (Koa) model: 1.57E+004 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 = 95.0482 E-12 cm3/molecule-sec Half-Life = 0.113 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.350 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 3.300000 E-17 cm3/molecule-sec Half-Life = 0.347 Days (at 7E11 mol/cm3) Half-Life = 8.335 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 : 4.282E+006 Log Koc: 6.632 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 = 2.730 (BCF = 537.1) log Kow used: 4.45 (estimated) Volatilization from Water: Henry LC: 1.08E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.152E+011 hours (4.8E+009 days) Half-Life from Model Lake : 1.257E+012 hours (5.236E+010 days) Removal In Wastewater Treatment: Total removal: 53.37 percent Total biodegradation: 0.50 percent Total sludge adsorption: 52.87 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 0.00211 2.04 1000 Water 3.86 4.32e+003 1000 Soil 90.9 8.64e+003 1000 Sediment 5.21 3.89e+004 0 Persistence Time: 7.87e+003 hr
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