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- Double-bond stereo
(2Z)-N-(3,4-Dimethylphenyl)-3-ethyl-4-phenyl-1,3-thiazol-2(3H)-imine
CCn\1c(cs/c1=N\c2ccc(c(c2)C)C)c3ccccc3
InChI=1S/C19H20N2S/c1-4-21-18(16-8-6-5-7-9-16)13-22-19(21)20-17-11-10-14(2)15(3)12-17/h5-13H,4H2,1-3H3/b20-19-
XMLSAKGJHMBODU-VXPUYCOJSA-N
CSID:507628, http://www.chemspider.com/Chemical-Structure.507628.html (accessed 10:48, May 11, 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) = 4.78 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 420.19 (Adapted Stein & Brown method) Melting Pt (deg C): 165.25 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.62E-008 (Modified Grain method) Subcooled liquid VP: 2.67E-006 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): 9.234 log Kow used: 4.78 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7.4081 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.09E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.228E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.78 (KowWin est) Log Kaw used: -7.430 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.210 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8381 Biowin2 (Non-Linear Model) : 0.8295 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3899 (weeks-months) Biowin4 (Primary Survey Model) : 3.2706 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0008 Biowin6 (MITI Non-Linear Model): 0.0131 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5798 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): 0.000356 Pa (2.67E-006 mm Hg) Log Koa (Koawin est ): 12.210 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00843 Octanol/air (Koa) model: 0.398 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.233 Mackay model : 0.403 Octanol/air (Koa) model: 0.97 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 137.6437 E-12 cm3/molecule-sec Half-Life = 0.078 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.932 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): 0.318 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8.564E+005 Log Koc: 5.933 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 = 2.981 (BCF = 956.7) log Kow used: 4.78 (estimated) Volatilization from Water: Henry LC: 9.09E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.131E+006 hours (4.713E+004 days) Half-Life from Model Lake : 1.234E+007 hours (5.142E+005 days) Removal In Wastewater Treatment: Total removal: 69.53 percent Total biodegradation: 0.62 percent Total sludge adsorption: 68.91 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 0.00714 1.63 1000 Water 9.63 900 1000 Soil 76.8 1.8e+003 1000 Sediment 13.6 8.1e+003 0 Persistence Time: 1.96e+003 hr
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