Try beta.chemspider
4-(4-Chlorophenyl)-N-(2-furylmethyl)-1,3-thiazol-2-amine
c1cc(oc1)CNc2nc(cs2)c3ccc(cc3)Cl
InChI=1S/C14H11ClN2OS/c15-11-5-3-10(4-6-11)13-9-19-14(17-13)16-8-12-2-1-7-18-12/h1-7,9H,8H2,(H,16,17)
JOTBFETVDNLFPK-UHFFFAOYSA-N
CSID:484572, http://www.chemspider.com/Chemical-Structure.484572.html (accessed 08:10, Jun 14, 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) = 4.56 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 411.88 (Adapted Stein & Brown method) Melting Pt (deg C): 169.94 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.36E-007 (Modified Grain method) Subcooled liquid VP: 4.27E-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): 1.775 log Kow used: 4.56 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 15.672 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.36E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.931E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.56 (KowWin est) Log Kaw used: -9.255 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.815 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1929 Biowin2 (Non-Linear Model) : 0.0064 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2151 (months ) Biowin4 (Primary Survey Model) : 3.1545 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2944 Biowin6 (MITI Non-Linear Model): 0.0015 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6148 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): 0.000569 Pa (4.27E-006 mm Hg) Log Koa (Koawin est ): 13.815 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00527 Octanol/air (Koa) model: 16 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.16 Mackay model : 0.297 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 113.2474 E-12 cm3/molecule-sec Half-Life = 0.094 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.133 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.228 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.703E+004 Log Koc: 4.672 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 = 2.811 (BCF = 646.6) log Kow used: 4.56 (estimated) Volatilization from Water: Henry LC: 1.36E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.341E+007 hours (3.059E+006 days) Half-Life from Model Lake : 8.008E+008 hours (3.337E+007 days) Removal In Wastewater Treatment: Total removal: 59.15 percent Total biodegradation: 0.55 percent Total sludge adsorption: 58.60 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 7.37e-005 2.27 1000 Water 7.54 1.44e+003 1000 Soil 83.9 2.88e+003 1000 Sediment 8.56 1.3e+004 0 Persistence Time: 3.12e+003 hr
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