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2-[(4,5-Diphenyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methyl-2,5-dioxo-4-phenyl-1-imidazolidinyl)acetamide
CC1(C(=O)N(C(=O)N1)NC(=O)CSc2nnc(n2c3ccccc3)c4ccccc4)c5ccccc5
InChI=1S/C26H22N6O3S/c1-26(19-13-7-3-8-14-19)23(34)32(24(35)27-26)30-21(33)17-36-25-29-28-22(18-11-5-2-6-12-18)31(25)20-15-9-4-10-16-20/h2-16H,17H2,1H3,(H,27,35)(H,30,33)
LSVZYMHTORRTDR-UHFFFAOYSA-N
CSID:4063298, http://www.chemspider.com/Chemical-Structure.4063298.html (accessed 14:57, 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) = 2.94 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 834.48 (Adapted Stein & Brown method) Melting Pt (deg C): 349.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.2E-021 (Modified Grain method) Subcooled liquid VP: 3.69E-017 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): 2.244 log Kow used: 2.94 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.22362 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.84E-025 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.105E-021 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.94 (KowWin est) Log Kaw used: -22.804 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 25.744 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7105 Biowin2 (Non-Linear Model) : 0.4021 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9513 (months ) Biowin4 (Primary Survey Model) : 2.9897 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.9033 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3286 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): 4.92E-015 Pa (3.69E-017 mm Hg) Log Koa (Koawin est ): 25.744 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.1E+008 Octanol/air (Koa) model: 1.36E+013 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 = 24.6648 E-12 cm3/molecule-sec Half-Life = 0.434 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.204 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 : 1.753E+007 Log Koc: 7.244 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 = 1.566 (BCF = 36.81) log Kow used: 2.94 (estimated) Volatilization from Water: Henry LC: 3.84E-025 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.404E+021 hours (1.419E+020 days) Half-Life from Model Lake : 3.714E+022 hours (1.547E+021 days) Removal In Wastewater Treatment: Total removal: 5.21 percent Total biodegradation: 0.12 percent Total sludge adsorption: 5.09 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 1.51e-007 10.4 1000 Water 11 1.44e+003 1000 Soil 88.8 2.88e+003 1000 Sediment 0.24 1.3e+004 0 Persistence Time: 2.65e+003 hr
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