N-(7-Hydroxy-5-methyl-2-propyl[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzimidazole-5-sulfonamide
CCCc1nc2nc(c(c(n2n1)O)NS(=O)(=O)c3ccc4c(c3)n(c(=O)n4C)C)C
InChI=1S/C18H21N7O4S/c1-5-6-14-20-17-19-10(2)15(16(26)25(17)21-14)22-30(28,29)11-7-8-12-13(9-11)24(4)18(27)23(12)3/h7-9,22,26H,5-6H2,1-4H3
ARERKHUVJUMLEN-UHFFFAOYSA-N
CSID:20247162, http://www.chemspider.com/Chemical-Structure.20247162.html (accessed 14:20, Apr 19, 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) = 1.34 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 631.79 (Adapted Stein & Brown method) Melting Pt (deg C): 274.16 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.3E-015 (Modified Grain method) Subcooled liquid VP: 7.23E-013 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): 138.9 log Kow used: 1.34 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2425.3 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.88E-023 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.313E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.34 (KowWin est) Log Kaw used: -20.551 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.891 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7673 Biowin2 (Non-Linear Model) : 0.2582 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1524 (months ) Biowin4 (Primary Survey Model) : 3.1279 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4523 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0100 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): 9.64E-011 Pa (7.23E-013 mm Hg) Log Koa (Koawin est ): 21.891 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.11E+004 Octanol/air (Koa) model: 1.91E+009 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 = 235.6641 E-12 cm3/molecule-sec Half-Life = 0.045 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.545 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.985000 E-17 cm3/molecule-sec Half-Life = 1.163 Days (at 7E11 mol/cm3) Half-Life = 27.923 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 : 4.347E+004 Log Koc: 4.638 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 = 0.334 (BCF = 2.16) log Kow used: 1.34 (estimated) Volatilization from Water: Henry LC: 6.88E-023 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.768E+019 hours (7.365E+017 days) Half-Life from Model Lake : 1.928E+020 hours (8.035E+018 days) Removal In Wastewater Treatment: Total removal: 1.93 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.84 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 1.59e-009 1.05 1000 Water 37.9 1.44e+003 1000 Soil 62 2.88e+003 1000 Sediment 0.09 1.3e+004 0 Persistence Time: 1.41e+003 hr
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