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- Double-bond stereo
(5Z)-3-Benzyl-5-(4-chlorobenzylidene)-1,3-thiazolidine-2,4-dione
c1ccc(cc1)CN2C(=O)/C(=C/c3ccc(cc3)Cl)/SC2=O
InChI=1S/C17H12ClNO2S/c18-14-8-6-12(7-9-14)10-15-16(20)19(17(21)22-15)11-13-4-2-1-3-5-13/h1-10H,11H2/b15-10-
LQQKFMQBKAGDMX-GDNBJRDFSA-N
CSID:1278767, http://www.chemspider.com/Chemical-Structure.1278767.html (accessed 17:42, May 21, 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) = 4.31 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 533.59 (Adapted Stein & Brown method) Melting Pt (deg C): 228.29 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.52E-011 (Modified Grain method) Subcooled liquid VP: 3.84E-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): 1.711 log Kow used: 4.31 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.60295 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Thiazolidinones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.37E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.391E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.31 (KowWin est) Log Kaw used: -6.252 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.562 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5362 Biowin2 (Non-Linear Model) : 0.1311 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2858 (weeks-months) Biowin4 (Primary Survey Model) : 3.2115 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2384 Biowin6 (MITI Non-Linear Model): 0.0020 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2877 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): 5.12E-007 Pa (3.84E-009 mm Hg) Log Koa (Koawin est ): 10.562 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.86 Octanol/air (Koa) model: 0.00895 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.995 Mackay model : 0.998 Octanol/air (Koa) model: 0.417 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 52.2790 E-12 cm3/molecule-sec Half-Life = 0.205 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.455 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): 0.997 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.069E+004 Log Koc: 4.316 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 = 2.618 (BCF = 415) log Kow used: 4.31 (estimated) Volatilization from Water: Henry LC: 1.37E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.761E+004 hours (3234 days) Half-Life from Model Lake : 8.468E+005 hours (3.528E+004 days) Removal In Wastewater Treatment: Total removal: 45.81 percent Total biodegradation: 0.44 percent Total sludge adsorption: 45.36 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 0.115 3.57 1000 Water 15 900 1000 Soil 77.6 1.8e+003 1000 Sediment 7.27 8.1e+003 0 Persistence Time: 1.24e+003 hr
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