Try beta.chemspider
2-Methyl-3-{[(4-methyl-5-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]methyl}quinoxaline
Cc1c(nc2ccccc2n1)CSc3nnc(n3C)c4ccccc4
InChI=1S/C19H17N5S/c1-13-17(21-16-11-7-6-10-15(16)20-13)12-25-19-23-22-18(24(19)2)14-8-4-3-5-9-14/h3-11H,12H2,1-2H3
SACVVOSDOBZNDN-UHFFFAOYSA-N
CSID:623270, http://www.chemspider.com/Chemical-Structure.623270.html (accessed 05:39, Apr 30, 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) = 4.07 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 520.29 (Adapted Stein & Brown method) Melting Pt (deg C): 222.08 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.54E-011 (Modified Grain method) Subcooled liquid VP: 8.39E-009 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): 2.145 log Kow used: 4.07 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7.7479 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-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.394E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.07 (KowWin est) Log Kaw used: -10.852 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.922 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7649 Biowin2 (Non-Linear Model) : 0.6109 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3785 (weeks-months) Biowin4 (Primary Survey Model) : 3.2828 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2614 Biowin6 (MITI Non-Linear Model): 0.0020 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2633 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): 1.12E-006 Pa (8.39E-009 mm Hg) Log Koa (Koawin est ): 14.922 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.68 Octanol/air (Koa) model: 205 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.99 Mackay model : 0.995 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 17.2697 E-12 cm3/molecule-sec Half-Life = 0.619 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 7.432 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.433E+006 Log Koc: 6.156 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 = 2.434 (BCF = 271.7) log Kow used: 4.07 (estimated) Volatilization from Water: Henry LC: 3.44E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.172E+009 hours (1.322E+008 days) Half-Life from Model Lake : 3.461E+010 hours (1.442E+009 days) Removal In Wastewater Treatment: Total removal: 33.36 percent Total biodegradation: 0.35 percent Total sludge adsorption: 33.01 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 0.000384 14.9 1000 Water 10.8 900 1000 Soil 86.1 1.8e+003 1000 Sediment 3.01 8.1e+003 0 Persistence Time: 1.9e+003 hr
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