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19-Hydroxy-11,18-dioxo-15-thia-9,13-diaza-4-azoniaheptacyclo[12.6.1.1~3,7~.0~1,16~.0~2,12~.0~4,19~.0~10,22~]docosa-2(12),3,7,10(22),16-pentaene
c1c2c3c([nH]1)C(=O)C4=C5C3=[N+](CC2)C6(CC57CC(N4)SC7=CC6=O)O
InChI=1S/C18H13N3O3S/c22-8-3-9-17-4-10(25-9)20-14-12(17)15-11-7(5-19-13(11)16(14)23)1-2-21(15)18(8,24)6-17/h3,5,10,24H,1-2,4,6H2,(H,19,20,23)/p+1
OWNAOHKBXODWEL-UHFFFAOYSA-O
CSID:4590807, http://www.chemspider.com/Chemical-Structure.4590807.html (accessed 01:54, Jun 1, 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) = -2.57 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 692.09 (Adapted Stein & Brown method) Melting Pt (deg C): 302.33 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.35E-019 (Modified Grain method) Subcooled liquid VP: 1.69E-016 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): 1e+006 log Kow used: -2.57 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 26.71 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 : 5.90E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.260E-026 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -2.57 (KowWin est) Log Kaw used: -18.618 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.048 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4341 Biowin2 (Non-Linear Model) : 0.0094 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9008 (months ) Biowin4 (Primary Survey Model) : 2.9628 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0889 Biowin6 (MITI Non-Linear Model): 0.0099 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4879 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): 2.25E-014 Pa (1.69E-016 mm Hg) Log Koa (Koawin est ): 16.048 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.33E+008 Octanol/air (Koa) model: 2.74E+003 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 = 437.1484 E-12 cm3/molecule-sec Half-Life = 0.024 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 17.617 Min Ozone Reaction: OVERALL Ozone Rate Constant = 0.350000 E-17 cm3/molecule-sec Half-Life = 3.274 Days (at 7E11 mol/cm3) Half-Life = 78.583 Hrs Reaction With Nitrate Radicals May Be Important! 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 : 569.5 Log Koc: 2.755 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 = 0.500 (BCF = 3.162) log Kow used: -2.57 (estimated) Volatilization from Water: Henry LC: 5.9E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.863E+017 hours (7.762E+015 days) Half-Life from Model Lake : 2.032E+018 hours (8.467E+016 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 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 0.000811 0.583 1000 Water 49.6 1.44e+003 1000 Soil 50.3 2.88e+003 1000 Sediment 0.0965 1.3e+004 0 Persistence Time: 1.15e+003 hr
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