Try beta.chemspider
2-[(1-Methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(2,2,4-trimethyl-4-phenyl-3,4-dihydro-1(2H)-quinolinyl)ethanone
CC1(CC(c2ccccc2N1C(=O)CSc3ncn(n3)C)(C)c4ccccc4)C
InChI=1S/C23H26N4OS/c1-22(2)15-23(3,17-10-6-5-7-11-17)18-12-8-9-13-19(18)27(22)20(28)14-29-21-24-16-26(4)25-21/h5-13,16H,14-15H2,1-4H3
QVNDIAMBXMWSFI-UHFFFAOYSA-N
CSID:2167814, http://www.chemspider.com/Chemical-Structure.2167814.html (accessed 06:35, Jun 18, 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) = 4.39 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 536.15 (Adapted Stein & Brown method) Melting Pt (deg C): 229.49 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.1E-011 (Modified Grain method) Subcooled liquid VP: 3.3E-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): 0.4958 log Kow used: 4.39 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.80819 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.99E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.266E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.39 (KowWin est) Log Kaw used: -11.090 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.480 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5244 Biowin2 (Non-Linear Model) : 0.1518 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8443 (months ) Biowin4 (Primary Survey Model) : 3.1646 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0825 Biowin6 (MITI Non-Linear Model): 0.0038 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5487 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): 4.4E-007 Pa (3.3E-009 mm Hg) Log Koa (Koawin est ): 15.480 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.82 Octanol/air (Koa) model: 741 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.996 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 27.3509 E-12 cm3/molecule-sec Half-Life = 0.391 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.693 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.795E+006 Log Koc: 6.254 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 = 2.681 (BCF = 480.1) log Kow used: 4.39 (estimated) Volatilization from Water: Henry LC: 1.99E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.932E+009 hours (2.472E+008 days) Half-Life from Model Lake : 6.472E+010 hours (2.696E+009 days) Removal In Wastewater Treatment: Total removal: 50.14 percent Total biodegradation: 0.48 percent Total sludge adsorption: 49.66 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 0.000363 9.39 1000 Water 7.91 1.44e+003 1000 Soil 86.1 2.88e+003 1000 Sediment 6.04 1.3e+004 0 Persistence Time: 3.04e+003 hr
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