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9-[4-(5-Amino-1,3,4-thiadiazol-2-yl)phenyl]-3,3,6,6-tetramethyl-3,4,5,6,7,9-hexahydro-1H-xanthene-1,8(2H)-dione
CC1(CC2=C(C(C3=C(O2)CC(CC3=O)(C)C)c4ccc(cc4)c5nnc(s5)N)C(=O)C1)C
InChI=1S/C25H27N3O3S/c1-24(2)9-15(29)20-17(11-24)31-18-12-25(3,4)10-16(30)21(18)19(20)13-5-7-14(8-6-13)22-27-28-23(26)32-22/h5-8,19H,9-12H2,1-4H3,(H2,26,28)
VYTZAJIKTXAKOM-UHFFFAOYSA-N
CSID:1054313, http://www.chemspider.com/Chemical-Structure.1054313.html (accessed 13:24, May 21, 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) = 4.34 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 645.77 (Adapted Stein & Brown method) Melting Pt (deg C): 280.69 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.9E-015 (Modified Grain method) Subcooled liquid VP: 4.63E-012 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): 0.2935 log Kow used: 4.34 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.576 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Vinyl/Allyl Ketones Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : Incomplete Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.391E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Can Not Estimate (can not calculate HenryLC) Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.3471 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5180 (recalcitrant) Biowin4 (Primary Survey Model) : 2.6611 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3072 Biowin6 (MITI Non-Linear Model): 0.0005 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.4127 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): 6.17E-010 Pa (4.63E-012 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.86E+003 Octanol/air (Koa) model: not available Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: not available Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 209.4062 E-12 cm3/molecule-sec Half-Life = 0.051 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.613 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 14.787499 E-17 cm3/molecule-sec Half-Life = 0.077 Days (at 7E11 mol/cm3) Half-Life = 1.860 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 : 1296 Log Koc: 3.113 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 = 2.644 (BCF = 440.1) log Kow used: 4.34 (estimated) Volatilization from Water: Henry LC: 1.39E-014 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 8.927E+010 hours (3.719E+009 days) Half-Life from Model Lake : 9.738E+011 hours (4.058E+010 days) Removal In Wastewater Treatment: Total removal: 47.43 percent Total biodegradation: 0.46 percent Total sludge adsorption: 46.97 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 0.00392 0.739 1000 Water 4.94 4.32e+003 1000 Soil 90 8.64e+003 1000 Sediment 5.08 3.89e+004 0 Persistence Time: 5.93e+003 hr
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