Try beta.chemspider
- Double-bond stereo
(5Z)-2-Amino-5-[4-(benzyloxy)-3-bromo-5-ethoxybenzylidene]-1,3-thiazol-4(5H)-one
CCOc1cc(cc(c1OCc2ccccc2)Br)/C=C\3/C(=O)N=C(S3)N
InChI=1S/C19H17BrN2O3S/c1-2-24-15-9-13(10-16-18(23)22-19(21)26-16)8-14(20)17(15)25-11-12-6-4-3-5-7-12/h3-10H,2,11H2,1H3,(H2,21,22,23)/b16-10-
UTEZLMFATYVEGZ-YBEGLDIGSA-N
CSID:1145717, http://www.chemspider.com/Chemical-Structure.1145717.html (accessed 05:01, Jun 1, 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) = 3.68 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 550.83 (Adapted Stein & Brown method) Melting Pt (deg C): 236.34 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.27E-012 (Modified Grain method) Subcooled liquid VP: 1.39E-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): 1.365 log Kow used: 3.68 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.38487 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.08E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.037E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.68 (KowWin est) Log Kaw used: -14.900 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.580 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8228 Biowin2 (Non-Linear Model) : 0.8136 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0114 (months ) Biowin4 (Primary Survey Model) : 3.2282 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0381 Biowin6 (MITI Non-Linear Model): 0.0095 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6078 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): 1.85E-007 Pa (1.39E-009 mm Hg) Log Koa (Koawin est ): 18.580 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 16.2 Octanol/air (Koa) model: 9.33E+005 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 = 80.8397 E-12 cm3/molecule-sec Half-Life = 0.132 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.588 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec Half-Life = 0.546 Days (at 7E11 mol/cm3) Half-Life = 13.097 Hrs 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 : 7.814E+005 Log Koc: 5.893 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 = 2.134 (BCF = 136.2) log Kow used: 3.68 (estimated) Volatilization from Water: Henry LC: 3.08E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.957E+013 hours (1.649E+012 days) Half-Life from Model Lake : 4.317E+014 hours (1.799E+013 days) Removal In Wastewater Treatment: Total removal: 17.82 percent Total biodegradation: 0.22 percent Total sludge adsorption: 17.59 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-007 2.56 1000 Water 8.91 1.44e+003 1000 Soil 89.9 2.88e+003 1000 Sediment 1.21 1.3e+004 0 Persistence Time: 2.86e+003 hr
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