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4-Methyl-N-{5-[4-(2-methyl-2-propanyl)phenyl]-1,3,4-thiadiazol-2-yl}benzamide
Cc1ccc(cc1)C(=O)Nc2nnc(s2)c3ccc(cc3)C(C)(C)C
InChI=1S/C20H21N3OS/c1-13-5-7-14(8-6-13)17(24)21-19-23-22-18(25-19)15-9-11-16(12-10-15)20(2,3)4/h5-12H,1-4H3,(H,21,23,24)
REDXCVKOQFZGCZ-UHFFFAOYSA-N
CSID:956472, http://www.chemspider.com/Chemical-Structure.956472.html (accessed 14:02, Jun 16, 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) = 5.07 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 566.09 (Adapted Stein & Brown method) Melting Pt (deg C): 243.47 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.41E-012 (Modified Grain method) Subcooled liquid VP: 5.61E-010 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): 0.2838 log Kow used: 5.07 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.18408 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.74E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.927E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.07 (KowWin est) Log Kaw used: -11.500 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.570 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6611 Biowin2 (Non-Linear Model) : 0.3925 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0813 (months ) Biowin4 (Primary Survey Model) : 3.3241 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0308 Biowin6 (MITI Non-Linear Model): 0.0066 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4400 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): 7.48E-008 Pa (5.61E-010 mm Hg) Log Koa (Koawin est ): 16.570 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 40.1 Octanol/air (Koa) model: 9.12E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 10.0418 E-12 cm3/molecule-sec Half-Life = 1.065 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 12.782 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 9316 Log Koc: 3.969 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 = 3.204 (BCF = 1601) log Kow used: 5.07 (estimated) Volatilization from Water: Henry LC: 7.74E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.418E+010 hours (5.909E+008 days) Half-Life from Model Lake : 1.547E+011 hours (6.446E+009 days) Removal In Wastewater Treatment: Total removal: 79.80 percent Total biodegradation: 0.69 percent Total sludge adsorption: 79.11 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 0.000756 25.6 1000 Water 5.88 1.44e+003 1000 Soil 73.2 2.88e+003 1000 Sediment 20.9 1.3e+004 0 Persistence Time: 3.58e+003 hr
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