Try beta.chemspider
- Double-bond stereo
(3Z)-3-(1,3-Benzothiazol-2-yl)-4-[3-(benzyloxy)-4-methoxyphenyl]-3-butenoic acid
O=C(O)CC(\c1nc2ccccc2s1)=C\c4ccc(OC)c(OCc3ccccc3)c4
InChI=1S/C25H21NO4S/c1-29-21-12-11-18(14-22(21)30-16-17-7-3-2-4-8-17)13-19(15-24(27)28)25-26-20-9-5-6-10-23(20)31-25/h2-14H,15-16H2,1H3,(H,27,28)/b19-13-
VSTJYONYTZWUFM-UYRXBGFRSA-N
CSID:5418206, http://www.chemspider.com/Chemical-Structure.5418206.html (accessed 05:16, Jul 6, 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) = 5.85 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 601.82 (Adapted Stein & Brown method) Melting Pt (deg C): 260.16 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.77E-013 (Modified Grain method) Subcooled liquid VP: 6.61E-011 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): 0.04839 log Kow used: 5.85 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0060059 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.83E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.077E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.85 (KowWin est) Log Kaw used: -14.937 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.787 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0067 Biowin2 (Non-Linear Model) : 0.9785 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5160 (weeks-months) Biowin4 (Primary Survey Model) : 3.7699 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0990 Biowin6 (MITI Non-Linear Model): 0.0127 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3175 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): 8.81E-009 Pa (6.61E-011 mm Hg) Log Koa (Koawin est ): 20.787 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 340 Octanol/air (Koa) model: 1.5E+008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 123.5617 E-12 cm3/molecule-sec Half-Life = 0.087 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.039 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 163.799988 E-17 cm3/molecule-sec Half-Life = 0.007 Days (at 7E11 mol/cm3) Half-Life = 10.075 Min Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.214E+005 Log Koc: 5.625 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 = 0.750 (BCF = 5.623) log Kow used: 5.85 (estimated) Volatilization from Water: Henry LC: 2.83E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.298E+013 hours (1.791E+012 days) Half-Life from Model Lake : 4.688E+014 hours (1.953E+013 days) Removal In Wastewater Treatment: Total removal: 91.39 percent Total biodegradation: 0.76 percent Total sludge adsorption: 90.63 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 2.89e-006 0.155 1000 Water 3.8 900 1000 Soil 51.4 1.8e+003 1000 Sediment 44.8 8.1e+003 0 Persistence Time: 3.2e+003 hr
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