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5-({[5-Benzyl-4-(3-methylphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}methyl)-3-(4-methylphenyl)-1,2,4-oxadiazole
Cc1ccc(cc1)c2nc(on2)CSc3nnc(n3c4cccc(c4)C)Cc5ccccc5
InChI=1S/C26H23N5OS/c1-18-11-13-21(14-12-18)25-27-24(32-30-25)17-33-26-29-28-23(16-20-8-4-3-5-9-20)31(26)22-10-6-7-19(2)15-22/h3-15H,16-17H2,1-2H3
WRFNDRNGYIEWKH-UHFFFAOYSA-N
CSID:1665344, http://www.chemspider.com/Chemical-Structure.1665344.html (accessed 13:39, Aug 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) = 6.70 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 616.19 (Adapted Stein & Brown method) Melting Pt (deg C): 266.87 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.16E-014 (Modified Grain method) Subcooled liquid VP: 2.78E-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): 0.002708 log Kow used: 6.70 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0034577 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.74E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.358E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.70 (KowWin est) Log Kaw used: -13.713 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.413 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8237 Biowin2 (Non-Linear Model) : 0.5246 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9943 (months ) Biowin4 (Primary Survey Model) : 2.9927 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5589 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0590 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): 3.71E-009 Pa (2.78E-011 mm Hg) Log Koa (Koawin est ): 20.413 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 809 Octanol/air (Koa) model: 6.35E+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 = 30.4317 E-12 cm3/molecule-sec Half-Life = 0.351 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.218 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 : 1.767E+008 Log Koc: 8.247 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 = 4.456 (BCF = 2.855e+004) log Kow used: 6.70 (estimated) Volatilization from Water: Henry LC: 4.74E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.631E+012 hours (1.096E+011 days) Half-Life from Model Lake : 2.87E+013 hours (1.196E+012 days) Removal In Wastewater Treatment: Total removal: 93.66 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.88 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 6.4e-005 8.44 1000 Water 1.43 1.44e+003 1000 Soil 44 2.88e+003 1000 Sediment 54.6 1.3e+004 0 Persistence Time: 5.98e+003 hr
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