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- Double-bond stereo
(5Z)-5-[4-(Allyloxy)-3-methoxybenzylidene]-2-(2,3-dihydro-1,4-benzodioxin-2-yl)[1,3]thiazolo[3,2-b][1,2,4]triazol-6(5H)-one
COc1cc(ccc1OCC=C)/C=c\2/c(=O)n3c(s2)nc(n3)C4COc5ccccc5O4
InChI=1S/C23H19N3O5S/c1-3-10-29-16-9-8-14(11-18(16)28-2)12-20-22(27)26-23(32-20)24-21(25-26)19-13-30-15-6-4-5-7-17(15)31-19/h3-9,11-12,19H,1,10,13H2,2H3/b20-12-
QCVJMCYLSNTKHC-NDENLUEZSA-N
CSID:5010972, http://www.chemspider.com/Chemical-Structure.5010972.html (accessed 04:12, Apr 30, 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) = 4.64 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 588.16 (Adapted Stein & Brown method) Melting Pt (deg C): 253.78 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.82E-013 (Modified Grain method) Subcooled liquid VP: 1.5E-010 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): 0.1638 log Kow used: 4.64 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.033472 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 : 3.01E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.740E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.64 (KowWin est) Log Kaw used: -13.910 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.550 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0612 Biowin2 (Non-Linear Model) : 0.9964 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9734 (months ) Biowin4 (Primary Survey Model) : 3.5077 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2979 Biowin6 (MITI Non-Linear Model): 0.0371 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4455 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): 2E-008 Pa (1.5E-010 mm Hg) Log Koa (Koawin est ): 18.550 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 150 Octanol/air (Koa) model: 8.71E+005 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 = 120.9948 E-12 cm3/molecule-sec Half-Life = 0.088 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.061 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 : 2.897E+006 Log Koc: 6.462 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 = 2.872 (BCF = 745.3) log Kow used: 4.64 (estimated) Volatilization from Water: Henry LC: 3.01E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.124E+012 hours (1.718E+011 days) Half-Life from Model Lake : 4.499E+013 hours (1.874E+012 days) Removal In Wastewater Treatment: Total removal: 63.14 percent Total biodegradation: 0.57 percent Total sludge adsorption: 62.57 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 1.32e-005 1.69 1000 Water 7.34 1.44e+003 1000 Soil 82.7 2.88e+003 1000 Sediment 10 1.3e+004 0 Persistence Time: 3.17e+003 hr
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