Try beta.chemspider
- 1 of 1 defined stereocentres
2-(1H-Benzimidazol-2-ylsulfanyl)-1-[(4S)-2,2,4,6,7-pentamethyl-3,4-dihydro-1(2H)-quinolinyl]ethanone
Cc1cc2c(cc1C)N(C(C[C@@H]2C)(C)C)C(=O)CSc3[nH]c4ccccc4n3
InChI=1S/C23H27N3OS/c1-14-10-17-16(3)12-23(4,5)26(20(17)11-15(14)2)21(27)13-28-22-24-18-8-6-7-9-19(18)25-22/h6-11,16H,12-13H2,1-5H3,(H,24,25)/t16-/m0/s1
HFYIQGMCINFUHA-INIZCTEOSA-N
CSID:1122527, http://www.chemspider.com/Chemical-Structure.1122527.html (accessed 04:34, Jun 1, 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) = 5.78 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 615.30 (Adapted Stein & Brown method) Melting Pt (deg C): 266.46 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.58E-014 (Modified Grain method) Subcooled liquid VP: 2.94E-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): 0.03886 log Kow used: 5.78 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.065774 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.38E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.768E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.78 (KowWin est) Log Kaw used: -11.860 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.640 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7504 Biowin2 (Non-Linear Model) : 0.5299 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8386 (months ) Biowin4 (Primary Survey Model) : 3.1263 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0716 Biowin6 (MITI Non-Linear Model): 0.0053 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7963 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): 3.92E-009 Pa (2.94E-011 mm Hg) Log Koa (Koawin est ): 17.640 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 765 Octanol/air (Koa) model: 1.07E+005 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 = 257.8537 E-12 cm3/molecule-sec Half-Life = 0.041 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 29.866 Min 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 : 9.907E+004 Log Koc: 4.996 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 = 3.751 (BCF = 5635) log Kow used: 5.78 (estimated) Volatilization from Water: Henry LC: 3.38E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.436E+010 hours (1.432E+009 days) Half-Life from Model Lake : 3.749E+011 hours (1.562E+010 days) Removal In Wastewater Treatment: Total removal: 90.94 percent Total biodegradation: 0.76 percent Total sludge adsorption: 90.18 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 0.0038 0.996 1000 Water 3.26 1.44e+003 1000 Soil 50.7 2.88e+003 1000 Sediment 46 1.3e+004 0 Persistence Time: 4.33e+003 hr
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