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2-({4-Methyl-5-[4-(2-methyl-2-propanyl)phenyl]-4H-1,2,4-triazol-3-yl}sulfanyl)-3-phenylpropanenitrile
CC(C)(C)c1ccc(cc1)c2nnc(n2C)SC(Cc3ccccc3)C#N
InChI=1S/C22H24N4S/c1-22(2,3)18-12-10-17(11-13-18)20-24-25-21(26(20)4)27-19(15-23)14-16-8-6-5-7-9-16/h5-13,19H,14H2,1-4H3
FCTPBDRHENHPEA-UHFFFAOYSA-N
CSID:10936890, http://www.chemspider.com/Chemical-Structure.10936890.html (accessed 23:19, Jul 6, 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) = 5.75 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 524.51 (Adapted Stein & Brown method) Melting Pt (deg C): 224.05 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.83E-011 (Modified Grain method) Subcooled liquid VP: 6.55E-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): 0.02859 log Kow used: 5.75 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.1369 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.38E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.370E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.75 (KowWin est) Log Kaw used: -9.465 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.215 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8741 Biowin2 (Non-Linear Model) : 0.9507 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0198 (months ) Biowin4 (Primary Survey Model) : 3.0222 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2995 Biowin6 (MITI Non-Linear Model): 0.0011 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7448 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): 8.73E-007 Pa (6.55E-009 mm Hg) Log Koa (Koawin est ): 15.215 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.44 Octanol/air (Koa) model: 403 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.992 Mackay model : 0.996 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 14.3318 E-12 cm3/molecule-sec Half-Life = 0.746 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 8.956 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.621E+006 Log Koc: 6.750 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 = 3.727 (BCF = 5329) log Kow used: 5.75 (estimated) Volatilization from Water: Henry LC: 8.38E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.356E+008 hours (5.649E+006 days) Half-Life from Model Lake : 1.479E+009 hours (6.162E+007 days) Removal In Wastewater Treatment: Total removal: 90.73 percent Total biodegradation: 0.76 percent Total sludge adsorption: 89.97 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 0.00461 17.9 1000 Water 3.13 1.44e+003 1000 Soil 54.8 2.88e+003 1000 Sediment 42.1 1.3e+004 0 Persistence Time: 4.73e+003 hr
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