Try beta.chemspider
N-(4-Iodophenyl)-2,4-dimethyl-1,3-thiazole-5-carboxamide
Cc1c(sc(n1)C)C(=O)Nc2ccc(cc2)I
InChI=1S/C12H11IN2OS/c1-7-11(17-8(2)14-7)12(16)15-10-5-3-9(13)4-6-10/h3-6H,1-2H3,(H,15,16)
BMBRNKQHZYKAOX-UHFFFAOYSA-N
CSID:12193538, http://www.chemspider.com/Chemical-Structure.12193538.html (accessed 01:47, Jul 4, 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) = 3.96 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 461.79 (Adapted Stein & Brown method) Melting Pt (deg C): 194.75 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.11E-009 (Modified Grain method) Subcooled liquid VP: 2.5E-007 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): 2.286 log Kow used: 3.96 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.7744 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.45E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.474E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.96 (KowWin est) Log Kaw used: -10.999 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.959 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1379 Biowin2 (Non-Linear Model) : 0.0003 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1587 (months ) Biowin4 (Primary Survey Model) : 3.2722 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4951 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8571 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): 3.33E-005 Pa (2.5E-007 mm Hg) Log Koa (Koawin est ): 14.959 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.09 Octanol/air (Koa) model: 223 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.765 Mackay model : 0.878 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 5.7735 E-12 cm3/molecule-sec Half-Life = 1.853 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 22.231 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.821 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 853.8 Log Koc: 2.931 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 = 2.351 (BCF = 224.1) log Kow used: 3.96 (estimated) Volatilization from Water: Henry LC: 2.45E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.523E+009 hours (1.885E+008 days) Half-Life from Model Lake : 4.934E+010 hours (2.056E+009 days) Removal In Wastewater Treatment: Total removal: 28.27 percent Total biodegradation: 0.31 percent Total sludge adsorption: 27.96 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 6.4e-006 44.5 1000 Water 8.54 1.44e+003 1000 Soil 89.1 2.88e+003 1000 Sediment 2.32 1.3e+004 0 Persistence Time: 2.92e+003 hr
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