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N-(2,3-Dimethylphenyl)-2-{[5-(2-furyl)-4-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
Cc1cccc(c1C)NC(=O)CSc2nnc(n2c3ccccc3)c4ccco4
InChI=1S/C22H20N4O2S/c1-15-8-6-11-18(16(15)2)23-20(27)14-29-22-25-24-21(19-12-7-13-28-19)26(22)17-9-4-3-5-10-17/h3-13H,14H2,1-2H3,(H,23,27)
YRWVCJKMQIFCPN-UHFFFAOYSA-N
CSID:1690010, http://www.chemspider.com/Chemical-Structure.1690010.html (accessed 02:50, Jul 9, 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) = 4.08 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 617.40 (Adapted Stein & Brown method) Melting Pt (deg C): 267.44 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.64E-014 (Modified Grain method) Subcooled liquid VP: 2.59E-011 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): 0.9476 log Kow used: 4.08 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.57146 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.27E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.168E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.08 (KowWin est) Log Kaw used: -16.285 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.365 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0026 Biowin2 (Non-Linear Model) : 0.9483 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1234 (months ) Biowin4 (Primary Survey Model) : 3.3374 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1419 Biowin6 (MITI Non-Linear Model): 0.0027 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2809 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): 3.45E-009 Pa (2.59E-011 mm Hg) Log Koa (Koawin est ): 20.365 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 869 Octanol/air (Koa) model: 5.69E+007 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 = 119.3171 E-12 cm3/molecule-sec Half-Life = 0.090 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.076 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! 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 : 3.539E+006 Log Koc: 6.549 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 = 2.439 (BCF = 274.9) log Kow used: 4.08 (estimated) Volatilization from Water: Henry LC: 1.27E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.272E+014 hours (3.863E+013 days) Half-Life from Model Lake : 1.011E+016 hours (4.214E+014 days) Removal In Wastewater Treatment: Total removal: 33.85 percent Total biodegradation: 0.35 percent Total sludge adsorption: 33.50 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 3.76e-007 2.15 1000 Water 8.39 1.44e+003 1000 Soil 88.6 2.88e+003 1000 Sediment 3.06 1.3e+004 0 Persistence Time: 2.95e+003 hr
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