Try beta.chemspider
N-(1,3-Benzothiazol-2-yl)-2-({5-[4-(cyclopentyloxy)phenyl]-4-methyl-4H-1,2,4-triazol-3-yl}sulfanyl)acetamide
Cn1c(nnc1SCC(=O)Nc2nc3ccccc3s2)c4ccc(cc4)OC5CCCC5
InChI=1S/C23H23N5O2S2/c1-28-21(15-10-12-17(13-11-15)30-16-6-2-3-7-16)26-27-23(28)31-14-20(29)25-22-24-18-8-4-5-9-19(18)32-22/h4-5,8-13,16H,2-3,6-7,14H2,1H3,(H,24,25,29)
IUNJLAZYJVJMKG-UHFFFAOYSA-N
CSID:12803321, http://www.chemspider.com/Chemical-Structure.12803321.html (accessed 22:12, Jul 4, 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) = 5.74 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 690.99 (Adapted Stein & Brown method) Melting Pt (deg C): 301.81 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.35E-016 (Modified Grain method) Subcooled liquid VP: 2.91E-013 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): 0.01474 log Kow used: 5.74 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.23905 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.44E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.767E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.74 (KowWin est) Log Kaw used: -17.852 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 23.592 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8679 Biowin2 (Non-Linear Model) : 0.7920 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0579 (months ) Biowin4 (Primary Survey Model) : 3.4586 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1442 Biowin6 (MITI Non-Linear Model): 0.0015 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8114 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): 3.88E-011 Pa (2.91E-013 mm Hg) Log Koa (Koawin est ): 23.592 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.73E+004 Octanol/air (Koa) model: 9.59E+010 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 = 80.7138 E-12 cm3/molecule-sec Half-Life = 0.133 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.590 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 : 3.105E+007 Log Koc: 7.492 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 = 3.723 (BCF = 5289) log Kow used: 5.74 (estimated) Volatilization from Water: Henry LC: 3.44E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.672E+016 hours (1.53E+015 days) Half-Life from Model Lake : 4.006E+017 hours (1.669E+016 days) Removal In Wastewater Treatment: Total removal: 90.65 percent Total biodegradation: 0.76 percent Total sludge adsorption: 89.89 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 6.91e-007 3.18 1000 Water 3.15 1.44e+003 1000 Soil 55.3 2.88e+003 1000 Sediment 41.6 1.3e+004 0 Persistence Time: 4.76e+003 hr
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