Try beta.chemspider
- Double-bond stereo
(5Z)-5-[(2E)-3-(2-Furyl)-2-propen-1-ylidene]-3-(4-hydroxyphenyl)-2-thioxo-1,3-thiazolidin-4-one
c1cc(oc1)/C=C/C=C\2/C(=O)N(C(=S)S2)c3ccc(cc3)O
InChI=1S/C16H11NO3S2/c18-12-8-6-11(7-9-12)17-15(19)14(22-16(17)21)5-1-3-13-4-2-10-20-13/h1-10,18H/b3-1+,14-5-
YIPZYGCMVAMSCZ-NQDFZQDQSA-N
CSID:4859549, http://www.chemspider.com/Chemical-Structure.4859549.html (accessed 12:23, Apr 24, 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) = 2.62 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 544.30 (Adapted Stein & Brown method) Melting Pt (deg C): 233.29 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.21E-012 (Modified Grain method) Subcooled liquid VP: 2.13E-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): 181.2 log Kow used: 2.62 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 12659 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Thiazolidinones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.39E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.894E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.62 (KowWin est) Log Kaw used: -10.245 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.865 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9167 Biowin2 (Non-Linear Model) : 0.8734 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4734 (weeks-months) Biowin4 (Primary Survey Model) : 3.6176 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0008 Biowin6 (MITI Non-Linear Model): 0.0092 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5396 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): 2.84E-008 Pa (2.13E-010 mm Hg) Log Koa (Koawin est ): 12.865 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 106 Octanol/air (Koa) model: 1.8 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.993 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 123.8504 E-12 cm3/molecule-sec Half-Life = 0.086 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.036 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 9.720000 E-17 cm3/molecule-sec Half-Life = 0.118 Days (at 7E11 mol/cm3) Half-Life = 2.830 Hrs Reaction With Nitrate Radicals May Be Important! 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 : 3951 Log Koc: 3.597 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 = 1.317 (BCF = 20.77) log Kow used: 2.62 (estimated) Volatilization from Water: Henry LC: 1.39E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.645E+008 hours (3.185E+007 days) Half-Life from Model Lake : 8.34E+009 hours (3.475E+008 days) Removal In Wastewater Treatment: Total removal: 3.49 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.38 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 0.0309 1.2 1000 Water 18.6 900 1000 Soil 81.1 1.8e+003 1000 Sediment 0.191 8.1e+003 0 Persistence Time: 1.21e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight