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2-(4-{[1-(2-Methyl-2-propanyl)-1H-tetrazol-5-yl](3-pyridinyl)methyl}-1-piperazinyl)-1,3-benzothiazole
CC(C)(C)n1c(nnn1)C(c2cccnc2)N3CCN(CC3)c4nc5ccccc5s4
InChI=1S/C22H26N8S/c1-22(2,3)30-20(25-26-27-30)19(16-7-6-10-23-15-16)28-11-13-29(14-12-28)21-24-17-8-4-5-9-18(17)31-21/h4-10,15,19H,11-14H2,1-3H3
RRPDIHMUYLAJBF-UHFFFAOYSA-N
CSID:2480269, http://www.chemspider.com/Chemical-Structure.2480269.html (accessed 00:45, Apr 25, 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) = 3.17 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 570.81 (Adapted Stein & Brown method) Melting Pt (deg C): 245.67 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.71E-012 (Modified Grain method) Subcooled liquid VP: 4.23E-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): 743.9 log Kow used: 3.17 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 42707 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.34E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.314E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.17 (KowWin est) Log Kaw used: -17.467 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.637 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.2084 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.3029 (recalcitrant) Biowin4 (Primary Survey Model) : 2.4726 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5801 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.4559 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): 5.64E-008 Pa (4.23E-010 mm Hg) Log Koa (Koawin est ): 20.637 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 53.2 Octanol/air (Koa) model: 1.06E+008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 328.3950 E-12 cm3/molecule-sec Half-Life = 0.033 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 23.451 Min 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 : 9.557E+007 Log Koc: 7.980 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 = 1.741 (BCF = 55.04) log Kow used: 3.17 (estimated) Volatilization from Water: Henry LC: 8.34E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.463E+016 hours (6.098E+014 days) Half-Life from Model Lake : 1.596E+017 hours (6.652E+015 days) Removal In Wastewater Treatment: Total removal: 7.42 percent Total biodegradation: 0.14 percent Total sludge adsorption: 7.29 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 5.66e-010 0.782 1000 Water 5.91 4.32e+003 1000 Soil 93.8 8.64e+003 1000 Sediment 0.259 3.89e+004 0 Persistence Time: 6.95e+003 hr
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