Try beta.chemspider
N-{4-[1-(3,3-Dimethylbutanoyl)-2,3-dihydro-1H-indol-5-yl]-5-methyl-1,3-thiazol-2-yl}cyclopentanecarboxamide
Cc1c(nc(s1)NC(=O)C2CCCC2)c3ccc4c(c3)CCN4C(=O)CC(C)(C)C
InChI=1S/C24H31N3O2S/c1-15-21(25-23(30-15)26-22(29)16-7-5-6-8-16)18-9-10-19-17(13-18)11-12-27(19)20(28)14-24(2,3)4/h9-10,13,16H,5-8,11-12,14H2,1-4H3,(H,25,26,29)
NVMMNVCESGFXGV-UHFFFAOYSA-N
CSID:1197851, http://www.chemspider.com/Chemical-Structure.1197851.html (accessed 22:52, Apr 23, 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) = 6.16 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 600.17 (Adapted Stein & Brown method) Melting Pt (deg C): 259.39 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2E-013 (Modified Grain method) Subcooled liquid VP: 7.3E-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): 0.0116 log Kow used: 6.16 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.4586 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.41E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.655E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.16 (KowWin est) Log Kaw used: -12.239 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.399 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8360 Biowin2 (Non-Linear Model) : 0.7688 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8633 (months ) Biowin4 (Primary Survey Model) : 3.4226 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0084 Biowin6 (MITI Non-Linear Model): 0.0044 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.1196 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): 9.73E-009 Pa (7.3E-011 mm Hg) Log Koa (Koawin est ): 18.399 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 308 Octanol/air (Koa) model: 6.15E+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 = 215.5616 E-12 cm3/molecule-sec Half-Life = 0.050 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.595 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 10.857500 E-17 cm3/molecule-sec Half-Life = 0.106 Days (at 7E11 mol/cm3) Half-Life = 2.533 Hrs 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 : 2.06E+005 Log Koc: 5.314 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 = 4.045 (BCF = 1.108e+004) log Kow used: 6.16 (estimated) Volatilization from Water: Henry LC: 1.41E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.566E+010 hours (3.569E+009 days) Half-Life from Model Lake : 9.345E+011 hours (3.894E+010 days) Removal In Wastewater Treatment: Total removal: 92.73 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.96 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 0.000703 0.81 1000 Water 2.1 1.44e+003 1000 Soil 47.1 2.88e+003 1000 Sediment 50.8 1.3e+004 0 Persistence Time: 5.32e+003 hr
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