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9-(2-Methyl-2-butanyl)-2-[2-(3-nitro-1H-pyrazol-1-yl)ethyl]-8,9,10,11-tetrahydro[1]benzothieno[3,2-e][1,2,4]triazolo[1,5-c]pyrimidine
CCC(C)(C)C1CCc2c(sc3c2c4nc(nn4cn3)CCn5ccc(n5)[N+](=O)[O-])C1
InChI=1S/C21H25N7O2S/c1-4-21(2,3)13-5-6-14-15(11-13)31-20-18(14)19-23-16(24-27(19)12-22-20)7-9-26-10-8-17(25-26)28(29)30/h8,10,12-13H,4-7,9,11H2,1-3H3
NOZKCQWYQKWHMY-UHFFFAOYSA-N
CSID:12531670, http://www.chemspider.com/Chemical-Structure.12531670.html (accessed 01:47, May 22, 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) = 5.78 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 589.03 (Adapted Stein & Brown method) Melting Pt (deg C): 254.19 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.53E-013 (Modified Grain method) Subcooled liquid VP: 1.42E-010 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): 0.0006415 log Kow used: 5.78 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.99408 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.87E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.084E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.78 (KowWin est) Log Kaw used: -12.701 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.481 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2133 Biowin2 (Non-Linear Model) : 0.0032 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6216 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7462 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.7257 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6312 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): 1.89E-008 Pa (1.42E-010 mm Hg) Log Koa (Koawin est ): 18.481 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 158 Octanol/air (Koa) model: 7.43E+005 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 = 55.2733 E-12 cm3/molecule-sec Half-Life = 0.194 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.322 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 : 9.099E+005 Log Koc: 5.959 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 = 3.747 (BCF = 5582) log Kow used: 5.78 (estimated) Volatilization from Water: Henry LC: 4.87E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.52E+011 hours (1.05E+010 days) Half-Life from Model Lake : 2.75E+012 hours (1.146E+011 days) Removal In Wastewater Treatment: Total removal: 90.94 percent Total biodegradation: 0.76 percent Total sludge adsorption: 90.18 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 5.84e-005 4.64 1000 Water 1.49 4.32e+003 1000 Soil 64.5 8.64e+003 1000 Sediment 34 3.89e+004 0 Persistence Time: 1.22e+004 hr
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