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N-[2-(5-Methyl-1H-indol-3-yl)ethyl]cyclohexanecarboxamide
Cc1ccc2c(c1)c(c[nH]2)CCNC(=O)C3CCCCC3
InChI=1S/C18H24N2O/c1-13-7-8-17-16(11-13)15(12-20-17)9-10-19-18(21)14-5-3-2-4-6-14/h7-8,11-12,14,20H,2-6,9-10H2,1H3,(H,19,21)
CURABURYRASTKY-UHFFFAOYSA-N
CSID:2264079, http://www.chemspider.com/Chemical-Structure.2264079.html (accessed 22:16, Apr 28, 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) = 4.38 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 486.72 (Adapted Stein & Brown method) Melting Pt (deg C): 206.39 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.12E-010 (Modified Grain method) Subcooled liquid VP: 5.94E-008 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): 2.74 log Kow used: 4.38 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 11.002 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.68E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.724E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.38 (KowWin est) Log Kaw used: -10.450 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.830 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9316 Biowin2 (Non-Linear Model) : 0.9435 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3668 (weeks-months) Biowin4 (Primary Survey Model) : 3.5058 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1718 Biowin6 (MITI Non-Linear Model): 0.0658 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1417 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): 7.92E-006 Pa (5.94E-008 mm Hg) Log Koa (Koawin est ): 14.830 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.379 Octanol/air (Koa) model: 166 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.932 Mackay model : 0.968 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 226.8962 E-12 cm3/molecule-sec Half-Life = 0.047 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.566 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.95 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.353E+005 Log Koc: 5.131 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 = 2.674 (BCF = 471.7) log Kow used: 4.38 (estimated) Volatilization from Water: Henry LC: 8.68E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.138E+009 hours (4.74E+007 days) Half-Life from Model Lake : 1.241E+010 hours (5.171E+008 days) Removal In Wastewater Treatment: Total removal: 49.60 percent Total biodegradation: 0.47 percent Total sludge adsorption: 49.12 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 0.000129 1.13 1000 Water 10.3 900 1000 Soil 83.8 1.8e+003 1000 Sediment 5.88 8.1e+003 0 Persistence Time: 1.95e+003 hr
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