Try beta.chemspider
4-Fluoro-2-(1-piperidinyl)-1,3-benzothiazole
c1cc(c2c(c1)sc(n2)N3CCCCC3)F
InChI=1S/C12H13FN2S/c13-9-5-4-6-10-11(9)14-12(16-10)15-7-2-1-3-8-15/h4-6H,1-3,7-8H2
STUHOTBHBIKRFS-UHFFFAOYSA-N
CSID:2488375, http://www.chemspider.com/Chemical-Structure.2488375.html (accessed 08:57, Jul 12, 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) = 4.66 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 345.99 (Adapted Stein & Brown method) Melting Pt (deg C): 125.11 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.65E-005 (Modified Grain method) Subcooled liquid VP: 0.000164 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): 2.96 log Kow used: 4.66 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 295.85 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.16E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.733E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.66 (KowWin est) Log Kaw used: -6.534 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.194 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.3802 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0152 (months ) Biowin4 (Primary Survey Model) : 3.2323 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0650 Biowin6 (MITI Non-Linear Model): 0.0005 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1251 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): 0.0219 Pa (0.000164 mm Hg) Log Koa (Koawin est ): 11.194 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000137 Octanol/air (Koa) model: 0.0384 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00493 Mackay model : 0.0109 Octanol/air (Koa) model: 0.754 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 76.1161 E-12 cm3/molecule-sec Half-Life = 0.141 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.686 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00789 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.512E+004 Log Koc: 4.546 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 = 2.887 (BCF = 770.2) log Kow used: 4.66 (estimated) Volatilization from Water: Henry LC: 7.16E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.257E+005 hours (5238 days) Half-Life from Model Lake : 1.371E+006 hours (5.714E+004 days) Removal In Wastewater Treatment: Total removal: 64.10 percent Total biodegradation: 0.58 percent Total sludge adsorption: 63.52 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 0.0222 3.37 1000 Water 8.33 1.44e+003 1000 Soil 79.8 2.88e+003 1000 Sediment 11.9 1.3e+004 0 Persistence Time: 2.69e+003 hr
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