15-Thia-4,9,13-triazahexacyclo[12.6.1.1~3,7~.0~1,16~.0~2,12~.0~10,22~]docosa-2(12),3,7,10(22),16,19-hexaene-11,18-dione
c1c2c3c([nH]1)C(=O)C4=C(C3=NCC2)C56CC(N4)SC5=CC(=O)C=C6
InChI=1S/C18H13N3O2S/c22-9-1-3-18-6-11(24-10(18)5-9)21-16-13(18)14-12-8(2-4-19-14)7-20-15(12)17(16)23/h1,3,5,7,11,20-21H,2,4,6H2
XLFZHGPPKSMYOB-UHFFFAOYSA-N
CSID:4578506, http://www.chemspider.com/Chemical-Structure.4578506.html (accessed 06:19, Jun 2, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 1.39 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 525.71 (Adapted Stein & Brown method) Melting Pt (deg C): 224.61 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.43E-011 (Modified Grain method) Subcooled liquid VP: 6.1E-009 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): 497.8 log Kow used: 1.39 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 23.486 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.17E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.927E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.39 (KowWin est) Log Kaw used: -13.320 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.710 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6261 Biowin2 (Non-Linear Model) : 0.0632 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1505 (months ) Biowin4 (Primary Survey Model) : 3.1407 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0737 Biowin6 (MITI Non-Linear Model): 0.0070 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7430 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): 8.13E-007 Pa (6.1E-009 mm Hg) Log Koa (Koawin est ): 14.710 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.69 Octanol/air (Koa) model: 126 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.993 Mackay model : 0.997 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 386.4778 E-12 cm3/molecule-sec Half-Life = 0.028 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 19.926 Min Ozone Reaction: OVERALL Ozone Rate Constant = 0.525000 E-17 cm3/molecule-sec Half-Life = 2.183 Days (at 7E11 mol/cm3) Half-Life = 52.389 Hrs Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.218E+004 Log Koc: 4.086 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 = -0.473 (BCF = 0.3361) log Kow used: 1.39 (estimated) Volatilization from Water: Henry LC: 1.17E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.164E+011 hours (3.818E+010 days) Half-Life from Model Lake : 9.997E+012 hours (4.166E+011 days) Removal In Wastewater Treatment: Total removal: 1.94 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.85 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 2.42e-006 0.656 1000 Water 36.9 1.44e+003 1000 Soil 63 2.88e+003 1000 Sediment 0.0896 1.3e+004 0 Persistence Time: 1.43e+003 hr
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