Try beta.chemspider
4-(3,4-Difluorophenyl)-N-(2-methoxyethyl)-5-methyl-1,3-thiazol-2-amine
Cc1c(nc(s1)NCCOC)c2ccc(c(c2)F)F
InChI=1S/C13H14F2N2OS/c1-8-12(9-3-4-10(14)11(15)7-9)17-13(19-8)16-5-6-18-2/h3-4,7H,5-6H2,1-2H3,(H,16,17)
IWBHNYRJVSDIJI-UHFFFAOYSA-N
CSID:1871856, http://www.chemspider.com/Chemical-Structure.1871856.html (accessed 19:58, Jul 7, 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) = 3.81 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 370.70 (Adapted Stein & Brown method) Melting Pt (deg C): 141.00 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.85E-006 (Modified Grain method) Subcooled liquid VP: 4.24E-005 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): 8.42 log Kow used: 3.81 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 670.72 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.33E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.266E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.81 (KowWin est) Log Kaw used: -9.662 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.472 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -1.5342 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5385 (recalcitrant) Biowin4 (Primary Survey Model) : 3.2778 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0898 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3846 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): 0.00565 Pa (4.24E-005 mm Hg) Log Koa (Koawin est ): 13.472 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000531 Octanol/air (Koa) model: 7.28 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0188 Mackay model : 0.0407 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 41.2073 E-12 cm3/molecule-sec Half-Life = 0.260 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.115 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0298 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2012 Log Koc: 3.304 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 = 2.234 (BCF = 171.6) log Kow used: 3.81 (estimated) Volatilization from Water: Henry LC: 5.33E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.852E+008 hours (7.718E+006 days) Half-Life from Model Lake : 2.021E+009 hours (8.419E+007 days) Removal In Wastewater Treatment: Total removal: 22.20 percent Total biodegradation: 0.26 percent Total sludge adsorption: 21.94 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 9.36e-006 6.23 1000 Water 4.27 4.32e+003 1000 Soil 94.6 8.64e+003 1000 Sediment 1.1 3.89e+004 0 Persistence Time: 7.94e+003 hr
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