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- Double-bond stereo
2-{(E)-2-[4-(3-Methylbutoxy)phenyl]vinyl}-1,3-benzothiazole
CC(C)CCOc1ccc(cc1)/C=C/c2nc3ccccc3s2
InChI=1S/C20H21NOS/c1-15(2)13-14-22-17-10-7-16(8-11-17)9-12-20-21-18-5-3-4-6-19(18)23-20/h3-12,15H,13-14H2,1-2H3/b12-9+
HTOJMVKCUZMGHA-FMIVXFBMSA-N
CSID:4785623, http://www.chemspider.com/Chemical-Structure.4785623.html (accessed 11:51, Apr 23, 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) = 6.67 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 442.56 (Adapted Stein & Brown method) Melting Pt (deg C): 177.10 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.98E-008 (Modified Grain method) Subcooled liquid VP: 7.51E-007 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): 0.01791 log Kow used: 6.67 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0070505 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.58E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.705E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.67 (KowWin est) Log Kaw used: -7.190 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.860 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7255 Biowin2 (Non-Linear Model) : 0.6601 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4263 (weeks-months) Biowin4 (Primary Survey Model) : 3.4582 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0722 Biowin6 (MITI Non-Linear Model): 0.0248 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1694 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): 0.0001 Pa (7.51E-007 mm Hg) Log Koa (Koawin est ): 13.860 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.03 Octanol/air (Koa) model: 17.8 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.52 Mackay model : 0.706 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 96.9477 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 104.5477 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.324 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.228 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 12.599999 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 25.199999 E-17 cm3/molecule-sec [Trans-] Half-Life = 2.183 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 1.091 Hrs (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.613 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8.658E+005 Log Koc: 5.937 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 = 4.437 (BCF = 2.738e+004) log Kow used: 6.67 (estimated) Volatilization from Water: Henry LC: 1.58E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.665E+005 hours (2.777E+004 days) Half-Life from Model Lake : 7.271E+006 hours (3.029E+005 days) Removal In Wastewater Treatment: Total removal: 93.63 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.85 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 0.0078 1.2 1000 Water 2.17 900 1000 Soil 37.2 1.8e+003 1000 Sediment 60.6 8.1e+003 0 Persistence Time: 3.43e+003 hr
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