Try beta.chemspider
5-[(3-Bromophenyl)(3,4-dihydro-2(1H)-isoquinolinyl)methyl]-2-methyl[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
Cc1nc2n(n1)c(c(s2)C(c3cccc(c3)Br)N4CCc5ccccc5C4)O
InChI=1S/C21H19BrN4OS/c1-13-23-21-26(24-13)20(27)19(28-21)18(15-7-4-8-17(22)11-15)25-10-9-14-5-2-3-6-16(14)12-25/h2-8,11,18,27H,9-10,12H2,1H3
DWQIXYIRDACZCJ-UHFFFAOYSA-N
CSID:18404058, http://www.chemspider.com/Chemical-Structure.18404058.html (accessed 04:58, May 16, 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): 588.82 (Adapted Stein & Brown method) Melting Pt (deg C): 254.09 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.82E-014 (Modified Grain method) Subcooled liquid VP: 1.2E-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): 0.164 log Kow used: 5.78 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7.824 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.97E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.396E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.78 (KowWin est) Log Kaw used: -16.790 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.570 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4403 Biowin2 (Non-Linear Model) : 0.0050 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7087 (recalcitrant) Biowin4 (Primary Survey Model) : 2.6519 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4906 Biowin6 (MITI Non-Linear Model): 0.0004 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5093 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): 1.6E-009 Pa (1.2E-011 mm Hg) Log Koa (Koawin est ): 22.570 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.87E+003 Octanol/air (Koa) model: 9.12E+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 = 186.2321 E-12 cm3/molecule-sec Half-Life = 0.057 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.689 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 : 3.025E+007 Log Koc: 7.481 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 = 5587) log Kow used: 5.78 (estimated) Volatilization from Water: Henry LC: 3.97E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.147E+015 hours (1.311E+014 days) Half-Life from Model Lake : 3.433E+016 hours (1.43E+015 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 5.67e-008 1.38 1000 Water 1.49 4.32e+003 1000 Soil 64.6 8.64e+003 1000 Sediment 33.9 3.89e+004 0 Persistence Time: 1.22e+004 hr
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