Try beta.chemspider
- 1 of 1 defined stereocentres
2-{[(2R)-2-(1,3-Benzothiazol-2-yl)-1-pyrrolidinyl]methyl}-5,7-dimethyl[1,2,4]triazolo[4,3-a]pyrimidine-3(2H)-thione
S=C1N5\C(=C/C(=N\C5=N\N1CN4CCC[C@@H]4c2nc3ccccc3s2)C)C
InChI=1S/C19H20N6S2/c1-12-10-13(2)25-18(20-12)22-24(19(25)26)11-23-9-5-7-15(23)17-21-14-6-3-4-8-16(14)27-17/h3-4,6,8,10,15H,5,7,9,11H2,1-2H3/t15-/m1/s1
LFANFXUOMHWEDA-OAHLLOKOSA-N
CSID:6523254, http://www.chemspider.com/Chemical-Structure.6523254.html (accessed 19:46, Jul 6, 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) = 5.99 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 579.32 (Adapted Stein & Brown method) Melting Pt (deg C): 249.65 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.2E-013 (Modified Grain method) Subcooled liquid VP: 2.55E-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): 0.02482 log Kow used: 5.99 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.18107 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.27E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.934E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.99 (KowWin est) Log Kaw used: -11.285 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.275 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5637 Biowin2 (Non-Linear Model) : 0.1040 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0139 (months ) Biowin4 (Primary Survey Model) : 3.1931 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2870 Biowin6 (MITI Non-Linear Model): 0.0010 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7220 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): 3.4E-008 Pa (2.55E-010 mm Hg) Log Koa (Koawin est ): 17.275 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 88.2 Octanol/air (Koa) model: 4.62E+004 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 = 244.6814 E-12 cm3/molecule-sec Half-Life = 0.044 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.525 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec Half-Life = 1.007 Days (at 7E11 mol/cm3) Half-Life = 24.179 Hrs 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 : 5.522E+005 Log Koc: 5.742 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 = 3.910 (BCF = 8124) log Kow used: 5.99 (estimated) Volatilization from Water: Henry LC: 1.27E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.18E+009 hours (3.825E+008 days) Half-Life from Model Lake : 1.001E+011 hours (4.173E+009 days) Removal In Wastewater Treatment: Total removal: 92.11 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.34 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 0.00168 1.01 1000 Water 2.51 1.44e+003 1000 Soil 48.7 2.88e+003 1000 Sediment 48.8 1.3e+004 0 Persistence Time: 4.95e+003 hr
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