Try beta.chemspider
N-{2-[(3-Methylbutyl)sulfanyl]-1,3-benzothiazol-6-yl}butanamide
CCCC(=O)Nc1ccc2c(c1)sc(n2)SCCC(C)C
InChI=1S/C16H22N2OS2/c1-4-5-15(19)17-12-6-7-13-14(10-12)21-16(18-13)20-9-8-11(2)3/h6-7,10-11H,4-5,8-9H2,1-3H3,(H,17,19)
CJTJKDODLPVWRC-UHFFFAOYSA-N
CSID:815263, http://www.chemspider.com/Chemical-Structure.815263.html (accessed 21:57, Apr 26, 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) = 5.20 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 495.48 (Adapted Stein & Brown method) Melting Pt (deg C): 210.49 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.83E-010 (Modified Grain method) Subcooled liquid VP: 3.57E-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): 0.3252 log Kow used: 5.20 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.64633 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.84E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.997E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.20 (KowWin est) Log Kaw used: -11.553 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.753 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8042 Biowin2 (Non-Linear Model) : 0.7541 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4323 (weeks-months) Biowin4 (Primary Survey Model) : 3.5879 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0523 Biowin6 (MITI Non-Linear Model): 0.0206 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3187 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): 4.76E-006 Pa (3.57E-008 mm Hg) Log Koa (Koawin est ): 16.753 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.63 Octanol/air (Koa) model: 1.39E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.958 Mackay model : 0.981 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 43.1886 E-12 cm3/molecule-sec Half-Life = 0.248 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.972 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.969 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.485E+005 Log Koc: 5.172 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 = 3.307 (BCF = 2030) log Kow used: 5.20 (estimated) Volatilization from Water: Henry LC: 6.84E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.537E+010 hours (6.405E+008 days) Half-Life from Model Lake : 1.677E+011 hours (6.987E+009 days) Removal In Wastewater Treatment: Total removal: 83.11 percent Total biodegradation: 0.71 percent Total sludge adsorption: 82.40 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 1.37e-005 5.94 1000 Water 7.1 900 1000 Soil 68 1.8e+003 1000 Sediment 24.9 8.1e+003 0 Persistence Time: 2.42e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight