Try beta.chemspider
- Double-bond stereo
(5Z)-5-[4-(3-Methylbutoxy)benzylidene]-3-(1-phenylethyl)-2-thioxo-1,3-thiazolidin-4-one
O=C1C(\SC(=S)N1C(c2ccccc2)C)=C\c3ccc(OCCC(C)C)cc3
InChI=1S/C23H25NO2S2/c1-16(2)13-14-26-20-11-9-18(10-12-20)15-21-22(25)24(23(27)28-21)17(3)19-7-5-4-6-8-19/h4-12,15-17H,13-14H2,1-3H3/b21-15-
FOIWUJJUXGJNSI-QNGOZBTKSA-N
CSID:4828827, http://www.chemspider.com/Chemical-Structure.4828827.html (accessed 00:59, 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) = 5.65 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 582.12 (Adapted Stein & Brown method) Melting Pt (deg C): 250.96 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.5E-013 (Modified Grain method) Subcooled liquid VP: 2.15E-010 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): 0.03891 log Kow used: 5.65 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.21733 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiazolidinones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.91E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.044E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.65 (KowWin est) Log Kaw used: -8.439 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.089 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0218 Biowin2 (Non-Linear Model) : 0.9802 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1993 (months ) Biowin4 (Primary Survey Model) : 3.5414 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0707 Biowin6 (MITI Non-Linear Model): 0.0070 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5875 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): 2.87E-008 Pa (2.15E-010 mm Hg) Log Koa (Koawin est ): 14.089 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 105 Octanol/air (Koa) model: 30.1 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 = 93.8288 E-12 cm3/molecule-sec Half-Life = 0.114 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.368 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): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.252E+005 Log Koc: 5.098 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 = 3.650 (BCF = 4462) log Kow used: 5.65 (estimated) Volatilization from Water: Henry LC: 8.91E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.333E+007 hours (5.555E+005 days) Half-Life from Model Lake : 1.454E+008 hours (6.06E+006 days) Removal In Wastewater Treatment: Total removal: 89.90 percent Total biodegradation: 0.76 percent Total sludge adsorption: 89.15 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 0.0289 2.26 1000 Water 4.42 1.44e+003 1000 Soil 45.6 2.88e+003 1000 Sediment 49.9 1.3e+004 0 Persistence Time: 3.3e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight