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2-[(3,5-Dimethyl-4-nitro-1H-pyrazol-1-yl)methyl]-9-(2-methyl-2-butanyl)-8,9,10,11-tetrahydro[1]benzothieno[3,2-e][1,2,4]triazolo[1,5-c]pyrimidine
CCC(C)(C)C1CCc2c(sc3c2c4nc(nn4cn3)Cn5c(c(c(n5)C)[N+](=O)[O-])C)C1
InChI=1S/C22H27N7O2S/c1-6-22(4,5)14-7-8-15-16(9-14)32-21-18(15)20-24-17(26-28(20)11-23-21)10-27-13(3)19(29(30)31)12(2)25-27/h11,14H,6-10H2,1-5H3
WIQQDNDQGUVFFN-UHFFFAOYSA-N
CSID:12533185, http://www.chemspider.com/Chemical-Structure.12533185.html (accessed 02:41, Jul 8, 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) = 6.38 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 600.62 (Adapted Stein & Brown method) Melting Pt (deg C): 259.60 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.94E-013 (Modified Grain method) Subcooled liquid VP: 7.1E-011 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): 0.0001597 log Kow used: 6.38 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.31431 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.47E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.250E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.38 (KowWin est) Log Kaw used: -12.738 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.118 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2613 Biowin2 (Non-Linear Model) : 0.0047 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5157 (recalcitrant) Biowin4 (Primary Survey Model) : 2.6574 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.7503 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0954 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): 9.47E-009 Pa (7.1E-011 mm Hg) Log Koa (Koawin est ): 19.118 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 317 Octanol/air (Koa) model: 3.22E+006 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 = 85.6823 E-12 cm3/molecule-sec Half-Life = 0.125 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.498 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 1.377E+006 Log Koc: 6.139 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 = 4.212 (BCF = 1.628e+004) log Kow used: 6.38 (estimated) Volatilization from Water: Henry LC: 4.47E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.79E+011 hours (1.162E+010 days) Half-Life from Model Lake : 3.043E+012 hours (1.268E+011 days) Removal In Wastewater Treatment: Total removal: 93.24 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.47 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 9.6e-005 3 1000 Water 0.873 4.32e+003 1000 Soil 56.3 8.64e+003 1000 Sediment 42.8 3.89e+004 0 Persistence Time: 1.39e+004 hr
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