Try beta.chemspider
N-[5-(4-Chlorophenyl)-1,2,4-thiadiazol-3-yl]-4-(2-methyl-2-propanyl)benzamide
CC(C)(C)c1ccc(cc1)C(=O)Nc2nc(sn2)c3ccc(cc3)Cl
InChI=1S/C19H18ClN3OS/c1-19(2,3)14-8-4-12(5-9-14)16(24)21-18-22-17(25-23-18)13-6-10-15(20)11-7-13/h4-11H,1-3H3,(H,21,23,24)
XXPDAYLTJMLIFR-UHFFFAOYSA-N
CSID:1653406, http://www.chemspider.com/Chemical-Structure.1653406.html (accessed 11:10, May 21, 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) = 6.71 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 546.83 (Adapted Stein & Brown method) Melting Pt (deg C): 234.47 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.71E-012 (Modified Grain method) Subcooled liquid VP: 1.76E-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): 0.008532 log Kow used: 6.71 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.13274 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.90E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.569E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.71 (KowWin est) Log Kaw used: -10.618 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.328 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4143 Biowin2 (Non-Linear Model) : 0.0349 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9044 (months ) Biowin4 (Primary Survey Model) : 3.1978 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1268 Biowin6 (MITI Non-Linear Model): 0.0022 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4705 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): 2.35E-007 Pa (1.76E-009 mm Hg) Log Koa (Koawin est ): 17.328 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 12.8 Octanol/air (Koa) model: 5.22E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 6.1068 E-12 cm3/molecule-sec Half-Life = 1.751 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 21.018 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.998 (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 = 4.465 (BCF = 2.915e+004) log Kow used: 6.71 (estimated) Volatilization from Water: Henry LC: 5.9E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.914E+009 hours (7.974E+007 days) Half-Life from Model Lake : 2.088E+010 hours (8.699E+008 days) Removal In Wastewater Treatment: Total removal: 93.66 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.89 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 0.00105 42 1000 Water 1.43 1.44e+003 1000 Soil 43.9 2.88e+003 1000 Sediment 54.7 1.3e+004 0 Persistence Time: 5.98e+003 hr
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