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2-Methyl-N-{2-[3-({2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl}sulfanyl)-1H-indol-1-yl]ethyl}benzamide
Cc1ccccc1C(=O)NCCn2cc(c3c2cccc3)SCC(=O)Nc4nnc(s4)C
InChI=1S/C23H23N5O2S2/c1-15-7-3-4-8-17(15)22(30)24-11-12-28-13-20(18-9-5-6-10-19(18)28)31-14-21(29)25-23-27-26-16(2)32-23/h3-10,13H,11-12,14H2,1-2H3,(H,24,30)(H,25,27,29)
SIEOBZFIOZLHRU-UHFFFAOYSA-N
CSID:3270106, http://www.chemspider.com/Chemical-Structure.3270106.html (accessed 16:22, Jul 7, 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) = 3.58 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 766.29 (Adapted Stein & Brown method) Melting Pt (deg C): 336.99 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.77E-019 (Modified Grain method) Subcooled liquid VP: 2.71E-015 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): 1.046 log Kow used: 3.58 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.3055 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.26E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.551E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.58 (KowWin est) Log Kaw used: -19.034 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.614 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0555 Biowin2 (Non-Linear Model) : 0.9495 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9122 (months ) Biowin4 (Primary Survey Model) : 3.4498 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1146 Biowin6 (MITI Non-Linear Model): 0.0021 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.8241 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): 3.61E-013 Pa (2.71E-015 mm Hg) Log Koa (Koawin est ): 22.614 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.3E+006 Octanol/air (Koa) model: 1.01E+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 = 222.4351 E-12 cm3/molecule-sec Half-Life = 0.048 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.577 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 : 9.814E+004 Log Koc: 4.992 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 = 2.054 (BCF = 113.3) log Kow used: 3.58 (estimated) Volatilization from Water: Henry LC: 2.26E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.59E+017 hours (2.329E+016 days) Half-Life from Model Lake : 6.098E+018 hours (2.541E+017 days) Removal In Wastewater Treatment: Total removal: 14.98 percent Total biodegradation: 0.20 percent Total sludge adsorption: 14.78 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 1.03e-005 1.15 1000 Water 9.06 1.44e+003 1000 Soil 90 2.88e+003 1000 Sediment 0.955 1.3e+004 0 Persistence Time: 2.84e+003 hr
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