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- Double-bond stereo
2-[(2E)-2-{1-[3-(Trifluoromethyl)phenyl]ethylidene}hydrazino]-1,3-benzothiazole
FC(F)(F)c1cccc(c1)/C(=N/Nc2nc3ccccc3s2)C
InChI=1S/C16H12F3N3S/c1-10(11-5-4-6-12(9-11)16(17,18)19)21-22-15-20-13-7-2-3-8-14(13)23-15/h2-9H,1H3,(H,20,22)/b21-10+
TWTJQDHKVSYJSD-UFFVCSGVSA-N
CSID:7860405, http://www.chemspider.com/Chemical-Structure.7860405.html (accessed 10:31, Apr 24, 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) = 5.50 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 414.64 (Adapted Stein & Brown method) Melting Pt (deg C): 162.68 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.41E-007 (Modified Grain method) Subcooled liquid VP: 3.65E-006 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): 0.1532 log Kow used: 5.50 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.10389 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.29E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.061E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.50 (KowWin est) Log Kaw used: -7.871 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.371 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0675 Biowin2 (Non-Linear Model) : 0.0006 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9451 (months ) Biowin4 (Primary Survey Model) : 3.0895 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1672 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0069 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): 0.000487 Pa (3.65E-006 mm Hg) Log Koa (Koawin est ): 13.371 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00616 Octanol/air (Koa) model: 5.77 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.182 Mackay model : 0.33 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 153.9607 E-12 cm3/molecule-sec Half-Life = 0.069 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.834 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.256 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.729E+006 Log Koc: 6.436 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 = 3.533 (BCF = 3413) log Kow used: 5.50 (estimated) Volatilization from Water: Henry LC: 3.29E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.259E+006 hours (1.358E+005 days) Half-Life from Model Lake : 3.555E+007 hours (1.481E+006 days) Removal In Wastewater Treatment: Total removal: 88.28 percent Total biodegradation: 0.75 percent Total sludge adsorption: 87.54 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 0.00127 1.67 1000 Water 4.12 1.44e+003 1000 Soil 60.6 2.88e+003 1000 Sediment 35.3 1.3e+004 0 Persistence Time: 4.2e+003 hr
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