2-{[1-(4-Hydroxyphenyl)-1H-tetrazol-5-yl]sulfanyl}-N-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]dec-3-yl)acetamide
CC1CCC2(CC1)C(=O)N(C(=O)N2)NC(=O)CSc3nnnn3c4ccc(cc4)O
InChI=1S/C18H21N7O4S/c1-11-6-8-18(9-7-11)15(28)25(16(29)19-18)21-14(27)10-30-17-20-22-23-24(17)12-2-4-13(26)5-3-12/h2-5,11,26H,6-10H2,1H3,(H,19,29)(H,21,27)
RROVXHKXNWNADT-UHFFFAOYSA-N
CSID:10992657, http://www.chemspider.com/Chemical-Structure.10992657.html (accessed 03:24, 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) = 0.44 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 754.48 (Adapted Stein & Brown method) Melting Pt (deg C): 331.47 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.74E-020 (Modified Grain method) Subcooled liquid VP: 2E-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): 3118 log Kow used: 0.44 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 24751 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Imides Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.69E-027 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.227E-023 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.44 (KowWin est) Log Kaw used: -24.717 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 25.157 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4740 Biowin2 (Non-Linear Model) : 0.0192 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0899 (months ) Biowin4 (Primary Survey Model) : 3.1115 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.6386 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2933 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): 2.67E-014 Pa (2E-016 mm Hg) Log Koa (Koawin est ): 25.157 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.12E+008 Octanol/air (Koa) model: 3.52E+012 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 = 52.4467 E-12 cm3/molecule-sec Half-Life = 0.204 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.447 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 3.971E+005 Log Koc: 5.599 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: 0.44 (estimated) Volatilization from Water: Henry LC: 4.69E-027 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.593E+023 hours (1.08E+022 days) Half-Life from Model Lake : 2.829E+024 hours (1.179E+023 days) Removal In Wastewater Treatment: Total removal: 1.86 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.77 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 6.61e-010 4.89 1000 Water 47.6 1.44e+003 1000 Soil 52.3 2.88e+003 1000 Sediment 0.095 1.3e+004 0 Persistence Time: 1.2e+003 hr
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