Try beta.chemspider
2-(2,4-Dichlorophenyl)-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazole-3-carbaldehyde
c1cc(c(cc1Cl)Cl)c2c(n3c4c(sc3n2)CCCC4)C=O
InChI=1S/C16H12Cl2N2OS/c17-9-5-6-10(11(18)7-9)15-13(8-21)20-12-3-1-2-4-14(12)22-16(20)19-15/h5-8H,1-4H2
WKYJTDJVCCGFLG-UHFFFAOYSA-N
CSID:1214574, http://www.chemspider.com/Chemical-Structure.1214574.html (accessed 03:23, Jul 2, 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) = 6.32 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 522.38 (Adapted Stein & Brown method) Melting Pt (deg C): 223.05 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.63E-011 (Modified Grain method) Subcooled liquid VP: 7.42E-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): 0.02461 log Kow used: 6.32 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.11888 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aldehydes Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.22E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.057E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.32 (KowWin est) Log Kaw used: -10.302 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.622 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6095 Biowin2 (Non-Linear Model) : 0.9109 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8824 (months ) Biowin4 (Primary Survey Model) : 3.0699 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0436 Biowin6 (MITI Non-Linear Model): 0.0088 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6158 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): 9.89E-007 Pa (7.42E-009 mm Hg) Log Koa (Koawin est ): 16.622 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.03 Octanol/air (Koa) model: 1.03E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.991 Mackay model : 0.996 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 28.0596 E-12 cm3/molecule-sec Half-Life = 0.381 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.574 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.381E+004 Log Koc: 4.140 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 = 4.163 (BCF = 1.455e+004) log Kow used: 6.32 (estimated) Volatilization from Water: Henry LC: 1.22E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.994E+008 hours (3.748E+007 days) Half-Life from Model Lake : 9.812E+009 hours (4.088E+008 days) Removal In Wastewater Treatment: Total removal: 93.13 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.35 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 0.000515 9.15 1000 Water 1.8 1.44e+003 1000 Soil 46.3 2.88e+003 1000 Sediment 51.9 1.3e+004 0 Persistence Time: 5.66e+003 hr
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