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Cyclohexyl{5-[2-(cyclopentylamino)-1,3-thiazol-4-yl]-2,3-dihydro-1H-indol-1-yl}methanone
c1cc2c(cc1c3csc(n3)NC4CCCC4)CCN2C(=O)C5CCCCC5
InChI=1S/C23H29N3OS/c27-22(16-6-2-1-3-7-16)26-13-12-18-14-17(10-11-21(18)26)20-15-28-23(25-20)24-19-8-4-5-9-19/h10-11,14-16,19H,1-9,12-13H2,(H,24,25)
HAFSDOMTSXANKE-UHFFFAOYSA-N
CSID:1189379, http://www.chemspider.com/Chemical-Structure.1189379.html (accessed 23:32, May 16, 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) = 6.55 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 549.29 (Adapted Stein & Brown method) Melting Pt (deg C): 235.62 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.13E-012 (Modified Grain method) Subcooled liquid VP: 1.52E-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): 0.008249 log Kow used: 6.55 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.36134 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.49E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.130E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.55 (KowWin est) Log Kaw used: -12.576 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.126 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5903 Biowin2 (Non-Linear Model) : 0.2232 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0610 (months ) Biowin4 (Primary Survey Model) : 3.3056 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2964 Biowin6 (MITI Non-Linear Model): 0.0011 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6344 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): 2.03E-007 Pa (1.52E-009 mm Hg) Log Koa (Koawin est ): 19.126 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 14.8 Octanol/air (Koa) model: 3.28E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 55.0291 E-12 cm3/molecule-sec Half-Life = 0.194 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.332 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.594E+005 Log Koc: 5.414 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 = 4.347 (BCF = 2.221e+004) log Kow used: 6.55 (estimated) Volatilization from Water: Henry LC: 6.49E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.794E+011 hours (7.476E+009 days) Half-Life from Model Lake : 1.957E+012 hours (8.156E+010 days) Removal In Wastewater Treatment: Total removal: 93.50 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.72 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 1.38e-005 4.67 1000 Water 1.55 1.44e+003 1000 Soil 44.7 2.88e+003 1000 Sediment 53.7 1.3e+004 0 Persistence Time: 5.88e+003 hr
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