Try beta.chemspider
4-(4-Methoxyphenyl)-5-(3-methyl-2-nitrophenyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione
Cc1cccc(c1[N+](=O)[O-])c2nnc(n2c3ccc(cc3)OC)S
InChI=1S/C16H14N4O3S/c1-10-4-3-5-13(14(10)20(21)22)15-17-18-16(24)19(15)11-6-8-12(23-2)9-7-11/h3-9H,1-2H3,(H,18,24)
LVRGSACCABYUQI-UHFFFAOYSA-N
CSID:668364, http://www.chemspider.com/Chemical-Structure.668364.html (accessed 22:55, Apr 28, 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) = 5.30 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 561.97 (Adapted Stein & Brown method) Melting Pt (deg C): 241.55 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.25E-012 (Modified Grain method) Subcooled liquid VP: 7.16E-010 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): 0.08328 log Kow used: 5.30 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.016495 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.30E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.758E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.30 (KowWin est) Log Kaw used: -8.870 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.170 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6762 Biowin2 (Non-Linear Model) : 0.7604 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0858 (months ) Biowin4 (Primary Survey Model) : 3.4594 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0728 Biowin6 (MITI Non-Linear Model): 0.0017 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8872 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): 9.55E-008 Pa (7.16E-010 mm Hg) Log Koa (Koawin est ): 14.170 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 31.4 Octanol/air (Koa) model: 36.3 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 192.1382 E-12 cm3/molecule-sec Half-Life = 0.056 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.668 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2984 Log Koc: 3.475 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 = 3.382 (BCF = 2411) log Kow used: 5.30 (estimated) Volatilization from Water: Henry LC: 3.3E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.283E+007 hours (1.368E+006 days) Half-Life from Model Lake : 3.581E+008 hours (1.492E+007 days) Removal In Wastewater Treatment: Total removal: 85.18 percent Total biodegradation: 0.73 percent Total sludge adsorption: 84.45 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 0.0205 1.34 1000 Water 6.51 1.44e+003 1000 Soil 56 2.88e+003 1000 Sediment 37.5 1.3e+004 0 Persistence Time: 2.72e+003 hr
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