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4-(4-Chloro-2-methylphenoxy)-N-(4-methyl-1,3-thiazol-2-yl)butanamide
Cc1cc(ccc1OCCCC(=O)Nc2nc(cs2)C)Cl
InChI=1S/C15H17ClN2O2S/c1-10-8-12(16)5-6-13(10)20-7-3-4-14(19)18-15-17-11(2)9-21-15/h5-6,8-9H,3-4,7H2,1-2H3,(H,17,18,19)
RWCRGSQHKFTVNL-UHFFFAOYSA-N
CSID:3378147, http://www.chemspider.com/Chemical-Structure.3378147.html (accessed 14:18, Jul 6, 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) = 4.81 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 478.41 (Adapted Stein & Brown method) Melting Pt (deg C): 202.51 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.28E-009 (Modified Grain method) Subcooled liquid VP: 9.61E-008 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): 0.681 log Kow used: 4.81 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.8753 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.02E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.034E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.81 (KowWin est) Log Kaw used: -11.908 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.718 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8619 Biowin2 (Non-Linear Model) : 0.9223 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0127 (months ) Biowin4 (Primary Survey Model) : 3.3592 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3379 Biowin6 (MITI Non-Linear Model): 0.0774 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0033 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): 1.28E-005 Pa (9.61E-008 mm Hg) Log Koa (Koawin est ): 16.718 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.234 Octanol/air (Koa) model: 1.28E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.894 Mackay model : 0.949 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 30.4990 E-12 cm3/molecule-sec Half-Life = 0.351 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.208 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.922 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5389 Log Koc: 3.731 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 = 3.006 (BCF = 1013) log Kow used: 4.81 (estimated) Volatilization from Water: Henry LC: 3.02E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.494E+010 hours (1.456E+009 days) Half-Life from Model Lake : 3.812E+011 hours (1.588E+010 days) Removal In Wastewater Treatment: Total removal: 70.78 percent Total biodegradation: 0.63 percent Total sludge adsorption: 70.15 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 1.66e-006 8.42 1000 Water 6.84 1.44e+003 1000 Soil 79.5 2.88e+003 1000 Sediment 13.7 1.3e+004 0 Persistence Time: 3.31e+003 hr
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