Try beta.chemspider
2,6-Bis(3-methylphenyl)[1,3]thiazolo[5,4-f][1,3]benzothiazole
Cc1cccc(c1)c2nc3cc4c(cc3s2)nc(s4)c5cccc(c5)C
InChI=1S/C22H16N2S2/c1-13-5-3-7-15(9-13)21-23-17-11-20-18(12-19(17)25-21)24-22(26-20)16-8-4-6-14(2)10-16/h3-12H,1-2H3
XCBPFAPDDWAQPY-UHFFFAOYSA-N
CSID:20212030, http://www.chemspider.com/Chemical-Structure.20212030.html (accessed 21:13, Jul 3, 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) = 6.97 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 570.28 (Adapted Stein & Brown method) Melting Pt (deg C): 245.43 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.78E-012 (Modified Grain method) Subcooled liquid VP: 4.37E-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): 0.0003935 log Kow used: 6.97 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00083954 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.86E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.217E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.97 (KowWin est) Log Kaw used: -11.119 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.089 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6795 Biowin2 (Non-Linear Model) : 0.2448 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2263 (months ) Biowin4 (Primary Survey Model) : 3.1732 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2310 Biowin6 (MITI Non-Linear Model): 0.0016 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8618 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): 5.83E-008 Pa (4.37E-010 mm Hg) Log Koa (Koawin est ): 18.089 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 51.5 Octanol/air (Koa) model: 3.01E+005 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 = 27.2661 E-12 cm3/molecule-sec Half-Life = 0.392 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.707 Hrs 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 : 2.245E+007 Log Koc: 7.351 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 = 4.665 (BCF = 4.624e+004) log Kow used: 6.97 (estimated) Volatilization from Water: Henry LC: 1.86E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.075E+009 hours (2.531E+008 days) Half-Life from Model Lake : 6.628E+010 hours (2.762E+009 days) Removal In Wastewater Treatment: Total removal: 93.83 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.05 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 0.00136 9.42 1000 Water 1.31 1.44e+003 1000 Soil 42.9 2.88e+003 1000 Sediment 55.8 1.3e+004 0 Persistence Time: 6.07e+003 hr
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