Try beta.chemspider
N-(1,3-Benzothiazol-2-yl)-2-(4-bromo-2,3,5-trimethylphenoxy)acetamide
Cc1cc(c(c(c1Br)C)C)OCC(=O)Nc2nc3ccccc3s2
InChI=1S/C18H17BrN2O2S/c1-10-8-14(11(2)12(3)17(10)19)23-9-16(22)21-18-20-13-6-4-5-7-15(13)24-18/h4-8H,9H2,1-3H3,(H,20,21,22)
CTCBLXUHQVNLOZ-UHFFFAOYSA-N
CSID:3489406, http://www.chemspider.com/Chemical-Structure.3489406.html (accessed 15:59, May 17, 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) = 6.29 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 549.70 (Adapted Stein & Brown method) Melting Pt (deg C): 235.81 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.89E-012 (Modified Grain method) Subcooled liquid VP: 1.48E-009 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): 0.01215 log Kow used: 6.29 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.18773 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.03E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.463E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.29 (KowWin est) Log Kaw used: -12.542 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.832 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9503 Biowin2 (Non-Linear Model) : 0.9043 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8306 (months ) Biowin4 (Primary Survey Model) : 3.1864 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2099 Biowin6 (MITI Non-Linear Model): 0.0290 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1203 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): 1.97E-007 Pa (1.48E-009 mm Hg) Log Koa (Koawin est ): 18.832 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 15.2 Octanol/air (Koa) model: 1.67E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 100.7488 E-12 cm3/molecule-sec Half-Life = 0.106 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.274 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.814E+005 Log Koc: 5.259 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 = 4.141 (BCF = 1.382e+004) log Kow used: 6.29 (estimated) Volatilization from Water: Henry LC: 7.03E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.677E+011 hours (6.986E+009 days) Half-Life from Model Lake : 1.829E+012 hours (7.621E+010 days) Removal In Wastewater Treatment: Total removal: 93.06 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.29 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 1.6e-005 2.55 1000 Water 1.84 1.44e+003 1000 Soil 46.7 2.88e+003 1000 Sediment 51.5 1.3e+004 0 Persistence Time: 5.63e+003 hr
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