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2-[(4,6-Dimethyl-2-pyrimidinyl)sulfanyl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide
Cc1ccc2c(c1)sc(n2)c3ccc(cc3)NC(=O)CSc4nc(cc(n4)C)C
InChI=1S/C22H20N4OS2/c1-13-4-9-18-19(10-13)29-21(26-18)16-5-7-17(8-6-16)25-20(27)12-28-22-23-14(2)11-15(3)24-22/h4-11H,12H2,1-3H3,(H,25,27)
TVVNUNXQLVZCTE-UHFFFAOYSA-N
CSID:1097248, http://www.chemspider.com/Chemical-Structure.1097248.html (accessed 22:54, Jul 1, 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) = 4.93 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 649.32 (Adapted Stein & Brown method) Melting Pt (deg C): 282.35 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.3E-015 (Modified Grain method) Subcooled liquid VP: 3.73E-012 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): 0.1402 log Kow used: 4.93 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.40906 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.99E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.092E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.93 (KowWin est) Log Kaw used: -16.090 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.020 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9215 Biowin2 (Non-Linear Model) : 0.8115 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9910 (months ) Biowin4 (Primary Survey Model) : 3.2408 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1728 Biowin6 (MITI Non-Linear Model): 0.0016 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5846 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): 4.97E-010 Pa (3.73E-012 mm Hg) Log Koa (Koawin est ): 21.020 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.03E+003 Octanol/air (Koa) model: 2.57E+008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 38.7984 E-12 cm3/molecule-sec Half-Life = 0.276 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.308 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 3.102E+005 Log Koc: 5.492 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 = 3.097 (BCF = 1251) log Kow used: 4.93 (estimated) Volatilization from Water: Henry LC: 1.99E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.034E+014 hours (2.514E+013 days) Half-Life from Model Lake : 6.582E+015 hours (2.743E+014 days) Removal In Wastewater Treatment: Total removal: 75.36 percent Total biodegradation: 0.66 percent Total sludge adsorption: 74.70 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 3.84e-006 6.62 1000 Water 6.42 1.44e+003 1000 Soil 76.8 2.88e+003 1000 Sediment 16.8 1.3e+004 0 Persistence Time: 3.42e+003 hr
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