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6-Fluoro-N-[4-(2-pyridinyl)-1,3-thiazol-2-yl]-1,3-benzothiazol-2-amine
C1=CC=NC(=C1)C2=CSC(=N2)NC3=NC4=C(S3)C=C(C=C4)F
InChI=1S/C15H9FN4S2/c16-9-4-5-11-13(7-9)22-15(18-11)20-14-19-12(8-21-14)10-3-1-2-6-17-10/h1-8H,(H,18,19,20)
CKLUPEBKNDQOFT-UHFFFAOYSA-N
CSID:5436721, http://www.chemspider.com/Chemical-Structure.5436721.html (accessed 23:32, Jun 26, 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) = 4.74 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 486.56 (Adapted Stein & Brown method) Melting Pt (deg C): 206.32 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.2E-010 (Modified Grain method) Subcooled liquid VP: 5.99E-008 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): 0.7431 log Kow used: 4.74 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 372.08 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.08E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.186E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.74 (KowWin est) Log Kaw used: -15.605 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.345 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.6071 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7174 (recalcitrant) Biowin4 (Primary Survey Model) : 3.2603 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3729 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4359 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): 7.99E-006 Pa (5.99E-008 mm Hg) Log Koa (Koawin est ): 20.345 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.376 Octanol/air (Koa) model: 5.43E+007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.931 Mackay model : 0.968 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 55.1363 E-12 cm3/molecule-sec Half-Life = 0.194 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.328 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.95 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.769E+005 Log Koc: 5.576 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 = 2.952 (BCF = 895.9) log Kow used: 4.74 (estimated) Volatilization from Water: Henry LC: 6.08E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.745E+014 hours (7.271E+012 days) Half-Life from Model Lake : 1.904E+015 hours (7.932E+013 days) Removal In Wastewater Treatment: Total removal: 67.79 percent Total biodegradation: 0.61 percent Total sludge adsorption: 67.18 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 1.96e-010 4.66 1000 Water 3.29 4.32e+003 1000 Soil 87.8 8.64e+003 1000 Sediment 8.86 3.89e+004 0 Persistence Time: 8.93e+003 hr
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