Try beta.chemspider
- Double-bond stereo
2-[(2Z)-4-(3-Fluoro-4-methoxyphenyl)-2-[(4-fluorophenyl)imino]-1,3-thiazol-3(2H)-yl]ethanol
COc1ccc(cc1F)c2cs/c(=N\c3ccc(cc3)F)/n2CCO
InChI=1S/C18H16F2N2O2S/c1-24-17-7-2-12(10-15(17)20)16-11-25-18(22(16)8-9-23)21-14-5-3-13(19)4-6-14/h2-7,10-11,23H,8-9H2,1H3/b21-18-
CKMSLRUDTCWBNF-UZYVYHOESA-N
CSID:1246386, http://www.chemspider.com/Chemical-Structure.1246386.html (accessed 15:26, May 22, 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) = 2.70 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 458.75 (Adapted Stein & Brown method) Melting Pt (deg C): 193.33 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.67E-011 (Modified Grain method) Subcooled liquid VP: 3.32E-009 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): 261.2 log Kow used: 2.70 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2029.6 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.20E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.035E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.70 (KowWin est) Log Kaw used: -13.046 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.746 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.7543 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6863 (recalcitrant) Biowin4 (Primary Survey Model) : 3.5584 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1881 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3777 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): 4.43E-007 Pa (3.32E-009 mm Hg) Log Koa (Koawin est ): 15.746 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.78 Octanol/air (Koa) model: 1.37E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.996 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 145.0178 E-12 cm3/molecule-sec Half-Life = 0.074 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.885 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec Half-Life = 0.546 Days (at 7E11 mol/cm3) Half-Life = 13.097 Hrs Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.401E+004 Log Koc: 4.532 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 = 0.731 (BCF = 5.382) log Kow used: 2.70 (estimated) Volatilization from Water: Henry LC: 2.2E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.066E+011 hours (2.111E+010 days) Half-Life from Model Lake : 5.527E+012 hours (2.303E+011 days) Removal In Wastewater Treatment: Total removal: 3.81 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.70 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 1.89e-006 1.56 1000 Water 9.5 4.32e+003 1000 Soil 90.4 8.64e+003 1000 Sediment 0.131 3.89e+004 0 Persistence Time: 5.47e+003 hr
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