N,N-Dimethyl-6-[2-(1-piperidinyl)ethoxy]-1,3-benzothiazol-2-amine
CN(C)c1nc2ccc(cc2s1)OCCN3CCCCC3
InChI=1S/C16H23N3OS/c1-18(2)16-17-14-7-6-13(12-15(14)21-16)20-11-10-19-8-4-3-5-9-19/h6-7,12H,3-5,8-11H2,1-2H3
AEJVCCNCKQDWCR-UHFFFAOYSA-N
CSID:492859, http://www.chemspider.com/Chemical-Structure.492859.html (accessed 18:29, Mar 28, 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) = 4.24 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 418.40 (Adapted Stein & Brown method) Melting Pt (deg C): 174.48 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.34E-008 (Modified Grain method) Subcooled liquid VP: 2.96E-006 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): 28.06 log Kow used: 4.24 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 768.01 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.39E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.195E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.24 (KowWin est) Log Kaw used: -11.010 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.250 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3235 Biowin2 (Non-Linear Model) : 0.0286 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9565 (months ) Biowin4 (Primary Survey Model) : 2.9082 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0520 Biowin6 (MITI Non-Linear Model): 0.0147 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.1291 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): 0.000395 Pa (2.96E-006 mm Hg) Log Koa (Koawin est ): 15.250 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0076 Octanol/air (Koa) model: 437 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.215 Mackay model : 0.378 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 331.5463 E-12 cm3/molecule-sec Half-Life = 0.032 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 23.228 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.297 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.218E+004 Log Koc: 4.794 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 = 2.561 (BCF = 364.3) log Kow used: 4.24 (estimated) Volatilization from Water: Henry LC: 2.39E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.281E+009 hours (1.784E+008 days) Half-Life from Model Lake : 4.671E+010 hours (1.946E+009 days) Removal In Wastewater Treatment: Total removal: 42.05 percent Total biodegradation: 0.41 percent Total sludge adsorption: 41.63 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 1.48e-006 0.774 1000 Water 8.16 1.44e+003 1000 Soil 87.5 2.88e+003 1000 Sediment 4.37 1.3e+004 0 Persistence Time: 2.99e+003 hr
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