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2-{[4-Cyclohexyl-5-(1-naphthylmethyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(3,4-dihydro-1(2H)-quinolinyl)ethanone
c1ccc2c(c1)cccc2Cc3nnc(n3C4CCCCC4)SCC(=O)N5CCCc6c5cccc6
InChI=1S/C30H32N4OS/c35-29(33-19-9-14-23-11-5-7-18-27(23)33)21-36-30-32-31-28(34(30)25-15-2-1-3-16-25)20-24-13-8-12-22-10-4-6-17-26(22)24/h4-8,10-13,17-18,25H,1-3,9,14-16,19-21H2
BMWWWWMSVNJRSM-UHFFFAOYSA-N
CSID:1809920, http://www.chemspider.com/Chemical-Structure.1809920.html (accessed 23:28, May 21, 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) = 7.65 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 665.99 (Adapted Stein & Brown method) Melting Pt (deg C): 290.14 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.53E-015 (Modified Grain method) Subcooled liquid VP: 1.35E-012 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): 0.0002209 log Kow used: 7.65 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0012507 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.67E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.526E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.65 (KowWin est) Log Kaw used: -12.166 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.816 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8306 Biowin2 (Non-Linear Model) : 0.4505 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8977 (months ) Biowin4 (Primary Survey Model) : 3.1995 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4599 Biowin6 (MITI Non-Linear Model): 0.0004 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7998 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): 1.8E-010 Pa (1.35E-012 mm Hg) Log Koa (Koawin est ): 19.816 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.67E+004 Octanol/air (Koa) model: 1.61E+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 = 92.5702 E-12 cm3/molecule-sec Half-Life = 0.116 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.387 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 : 2.305E+008 Log Koc: 8.363 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 = 3.921 (BCF = 8337) log Kow used: 7.65 (estimated) Volatilization from Water: Henry LC: 1.67E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.813E+010 hours (3.256E+009 days) Half-Life from Model Lake : 8.524E+011 hours (3.552E+010 days) Removal In Wastewater Treatment: Total removal: 93.99 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.21 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 0.0163 2.77 1000 Water 1.33 1.44e+003 1000 Soil 34.9 2.88e+003 1000 Sediment 63.7 1.3e+004 0 Persistence Time: 5.18e+003 hr
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