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4-[(9-Anthrylmethylene)amino]-5-[4-(2-methyl-2-propanyl)phenyl]-2,4-dihydro-3H-1,2,4-triazole-3-thione
CC(C)(C)c1ccc(cc1)c2n[nH]c(=S)n2N=Cc3c4ccccc4cc5c3cccc5
InChI=1S/C27H24N4S/c1-27(2,3)21-14-12-18(13-15-21)25-29-30-26(32)31(25)28-17-24-22-10-6-4-8-19(22)16-20-9-5-7-11-23(20)24/h4-17H,1-3H3,(H,30,32)
BIQMPKOUVFGZMK-UHFFFAOYSA-N
CSID:1487353, http://www.chemspider.com/Chemical-Structure.1487353.html (accessed 11:03, Jul 7, 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) = 8.56 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 676.04 (Adapted Stein & Brown method) Melting Pt (deg C): 294.83 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.22E-016 (Modified Grain method) Subcooled liquid VP: 7.28E-013 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): 6.849e-006 log Kow used: 8.56 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.0454e-006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.32E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.056E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 8.56 (KowWin est) Log Kaw used: -8.268 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.828 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3558 Biowin2 (Non-Linear Model) : 0.0073 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0223 (months ) Biowin4 (Primary Survey Model) : 3.0644 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4208 Biowin6 (MITI Non-Linear Model): 0.0004 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9444 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): 9.71E-011 Pa (7.28E-013 mm Hg) Log Koa (Koawin est ): 16.828 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.09E+004 Octanol/air (Koa) model: 1.65E+004 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 = 165.4940 E-12 cm3/molecule-sec Half-Life = 0.065 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.776 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 : 3.938E+007 Log Koc: 7.595 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 = 2.670 (BCF = 467.5) log Kow used: 8.56 (estimated) Volatilization from Water: Henry LC: 1.32E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.268E+006 hours (3.862E+005 days) Half-Life from Model Lake : 1.011E+008 hours (4.213E+006 days) Removal In Wastewater Treatment: Total removal: 94.03 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.25 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 0.0144 1.55 1000 Water 1.38 1.44e+003 1000 Soil 30.6 2.88e+003 1000 Sediment 68 1.3e+004 0 Persistence Time: 4.77e+003 hr
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