N-(2,3-Dimethylphenyl)-N~2~-({[4-(2-methylphenyl)-5-(4-pyridinyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)glycinamide
Cc1ccccc1n2c(nnc2SCC(=O)NCC(=O)Nc3cccc(c3C)C)c4ccncc4
InChI=1S/C26H26N6O2S/c1-17-8-6-9-21(19(17)3)29-23(33)15-28-24(34)16-35-26-31-30-25(20-11-13-27-14-12-20)32(26)22-10-5-4-7-18(22)2/h4-14H,15-16H2,1-3H3,(H,28,34)(H,29,33)
VWSARJMSEXSKIN-UHFFFAOYSA-N
CSID:1881751, http://www.chemspider.com/Chemical-Structure.1881751.html (accessed 02:17, Apr 20, 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) = 2.54 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 774.04 (Adapted Stein & Brown method) Melting Pt (deg C): 340.61 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.3E-019 (Modified Grain method) Subcooled liquid VP: 1.67E-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): 5.943 log Kow used: 2.54 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 77.777 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.93E-023 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.633E-020 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.54 (KowWin est) Log Kaw used: -21.103 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 23.643 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9456 Biowin2 (Non-Linear Model) : 0.8285 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5767 (recalcitrant) Biowin4 (Primary Survey Model) : 3.3322 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2021 Biowin6 (MITI Non-Linear Model): 0.0008 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7717 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): 2.23E-013 Pa (1.67E-015 mm Hg) Log Koa (Koawin est ): 23.643 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.35E+007 Octanol/air (Koa) model: 1.08E+011 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 = 58.8748 E-12 cm3/molecule-sec Half-Life = 0.182 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.180 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 : 1.272E+007 Log Koc: 7.105 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 = 1.254 (BCF = 17.93) log Kow used: 2.54 (estimated) Volatilization from Water: Henry LC: 1.93E-023 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.692E+019 hours (2.788E+018 days) Half-Life from Model Lake : 7.3E+020 hours (3.042E+019 days) Removal In Wastewater Treatment: Total removal: 3.21 percent Total biodegradation: 0.10 percent Total sludge adsorption: 3.11 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 8.57e-008 4.36 1000 Water 11.6 4.32e+003 1000 Soil 88.3 8.64e+003 1000 Sediment 0.114 3.89e+004 0 Persistence Time: 4.86e+003 hr
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