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N-Allyl-6-[4-(6-bromo-1,2-benzothiazol-3-yl)phenoxy]-N-methyl-1-hexanamine
CN(CCCCCCOc1ccc(cc1)c2c3ccc(cc3sn2)Br)CC=C
InChI=1S/C23H27BrN2OS/c1-3-14-26(2)15-6-4-5-7-16-27-20-11-8-18(9-12-20)23-21-13-10-19(24)17-22(21)28-25-23/h3,8-13,17H,1,4-7,14-16H2,2H3
ZHDHSBKTLRLUCQ-UHFFFAOYSA-N
CSID:393467, http://www.chemspider.com/Chemical-Structure.393467.html (accessed 11:52, May 4, 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) = 7.41 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 535.99 (Adapted Stein & Brown method) Melting Pt (deg C): 229.41 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.12E-011 (Modified Grain method) Subcooled liquid VP: 3.33E-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): 0.006197 log Kow used: 7.41 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0017585 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.03E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.068E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.41 (KowWin est) Log Kaw used: -9.081 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.491 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3451 Biowin2 (Non-Linear Model) : 0.0057 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7349 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8205 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0449 Biowin6 (MITI Non-Linear Model): 0.0082 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8470 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): 4.44E-007 Pa (3.33E-009 mm Hg) Log Koa (Koawin est ): 16.491 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.76 Octanol/air (Koa) model: 7.6E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.996 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 146.2343 E-12 cm3/molecule-sec Half-Life = 0.073 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.878 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec Half-Life = 0.955 Days (at 7E11 mol/cm3) Half-Life = 22.920 Hrs Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7.511E+006 Log Koc: 6.876 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 = 4.247 (BCF = 1.764e+004) log Kow used: 7.41 (estimated) Volatilization from Water: Henry LC: 2.03E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.182E+007 hours (2.576E+006 days) Half-Life from Model Lake : 6.744E+008 hours (2.81E+007 days) Removal In Wastewater Treatment: Total removal: 93.96 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.18 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 0.00353 1.63 1000 Water 0.7 4.32e+003 1000 Soil 46.4 8.64e+003 1000 Sediment 52.8 3.89e+004 0 Persistence Time: 1.24e+004 hr
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