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4-(4-Chloro-3,5-dimethylphenoxy)-N-(4,5-dimethyl-1,3-thiazol-2-yl)butanamide
Cc1cc(cc(c1Cl)C)OCCCC(=O)Nc2nc(c(s2)C)C
InChI=1S/C17H21ClN2O2S/c1-10-8-14(9-11(2)16(10)18)22-7-5-6-15(21)20-17-19-12(3)13(4)23-17/h8-9H,5-7H2,1-4H3,(H,19,20,21)
VNZWCQQIQPMDIV-UHFFFAOYSA-N
CSID:1281279, http://www.chemspider.com/Chemical-Structure.1281279.html (accessed 14:27, 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) = 5.91 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 501.60 (Adapted Stein & Brown method) Melting Pt (deg C): 213.35 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.48E-010 (Modified Grain method) Subcooled liquid VP: 2.5E-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): 0.05371 log Kow used: 5.91 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.27793 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.68E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.144E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.91 (KowWin est) Log Kaw used: -11.823 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.733 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9579 Biowin2 (Non-Linear Model) : 0.9620 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8010 (months ) Biowin4 (Primary Survey Model) : 3.1817 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3209 Biowin6 (MITI Non-Linear Model): 0.0514 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5560 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-006 Pa (2.5E-008 mm Hg) Log Koa (Koawin est ): 17.733 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.9 Octanol/air (Koa) model: 1.33E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.97 Mackay model : 0.986 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 65.3523 E-12 cm3/molecule-sec Half-Life = 0.164 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.964 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.978 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.473E+004 Log Koc: 4.168 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 = 3.848 (BCF = 7053) log Kow used: 5.91 (estimated) Volatilization from Water: Henry LC: 3.68E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.989E+010 hours (1.245E+009 days) Half-Life from Model Lake : 3.26E+011 hours (1.358E+010 days) Removal In Wastewater Treatment: Total removal: 91.73 percent Total biodegradation: 0.77 percent Total sludge adsorption: 90.96 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 5.02e-006 3.93 1000 Water 2.63 1.44e+003 1000 Soil 51.9 2.88e+003 1000 Sediment 45.5 1.3e+004 0 Persistence Time: 5.07e+003 hr
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