Try beta.chemspider
4-Chloro-2-oxo-3-phenyl-2,3-dihydro-1,3-thiazole-5-carbaldehyde
c1ccc(cc1)n2c(c(sc2=O)C=O)Cl
InChI=1S/C10H6ClNO2S/c11-9-8(6-13)15-10(14)12(9)7-4-2-1-3-5-7/h1-6H
MTVFSKBKWKCAIP-UHFFFAOYSA-N
CSID:2072384, http://www.chemspider.com/Chemical-Structure.2072384.html (accessed 07:32, Apr 25, 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) = 1.20 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 390.26 (Adapted Stein & Brown method) Melting Pt (deg C): 152.45 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.19E-007 (Modified Grain method) Subcooled liquid VP: 1.43E-005 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): 2562 log Kow used: 1.20 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7080.6 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aldehydes Vinyl/Allyl Halides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.11E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.851E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.20 (KowWin est) Log Kaw used: -6.537 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.737 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0143 Biowin2 (Non-Linear Model) : 0.9996 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4940 (weeks-months) Biowin4 (Primary Survey Model) : 3.7965 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4092 Biowin6 (MITI Non-Linear Model): 0.2194 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6850 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): 0.00191 Pa (1.43E-005 mm Hg) Log Koa (Koawin est ): 7.737 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00157 Octanol/air (Koa) model: 1.34E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0538 Mackay model : 0.112 Octanol/air (Koa) model: 0.00107 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 43.1545 E-12 cm3/molecule-sec Half-Life = 0.248 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.974 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.300300 E-17 cm3/molecule-sec Half-Life = 3.816 Days (at 7E11 mol/cm3) Half-Life = 91.588 Hrs Fraction sorbed to airborne particulates (phi): 0.0828 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 13.43 Log Koc: 1.128 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 = 0.222 (BCF = 1.666) log Kow used: 1.20 (estimated) Volatilization from Water: Henry LC: 7.11E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.275E+005 hours (5312 days) Half-Life from Model Lake : 1.391E+006 hours (5.795E+004 days) Removal In Wastewater Treatment: Total removal: 1.91 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.82 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 0.0766 5.59 1000 Water 39.6 900 1000 Soil 60.3 1.8e+003 1000 Sediment 0.088 8.1e+003 0 Persistence Time: 966 hr
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