N-Cycloheptyl-3-[(2,3-dihydro-1H-inden-5-yloxy)methyl]benzamide
c1cc(cc(c1)C(=O)NC2CCCCCC2)COc3ccc4c(c3)CCC4
InChI=1S/C24H29NO2/c26-24(25-22-11-3-1-2-4-12-22)21-10-5-7-18(15-21)17-27-23-14-13-19-8-6-9-20(19)16-23/h5,7,10,13-16,22H,1-4,6,8-9,11-12,17H2,(H,25,26)
XGIRKGFNHJTHOH-UHFFFAOYSA-N
CSID:2813648, http://www.chemspider.com/Chemical-Structure.2813648.html (accessed 08:29, Mar 29, 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) = 6.29 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 525.32 (Adapted Stein & Brown method) Melting Pt (deg C): 224.43 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.56E-011 (Modified Grain method) Subcooled liquid VP: 6.24E-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): 0.02181 log Kow used: 6.29 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.5907 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.16E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.000E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.29 (KowWin est) Log Kaw used: -7.324 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.614 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4373 Biowin2 (Non-Linear Model) : 0.0526 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3330 (weeks-months) Biowin4 (Primary Survey Model) : 3.5190 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0555 Biowin6 (MITI Non-Linear Model): 0.0086 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6393 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): 8.32E-007 Pa (6.24E-009 mm Hg) Log Koa (Koawin est ): 13.614 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.61 Octanol/air (Koa) model: 10.1 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.992 Mackay model : 0.997 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 294.1821 E-12 cm3/molecule-sec Half-Life = 0.036 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 26.178 Min Ozone Reaction: OVERALL Ozone Rate Constant = 11.443750 E-17 cm3/molecule-sec Half-Life = 0.100 Days (at 7E11 mol/cm3) Half-Life = 2.403 Hrs Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.51E+004 Log Koc: 4.179 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 = 4.143 (BCF = 1.391e+004) log Kow used: 6.29 (estimated) Volatilization from Water: Henry LC: 1.16E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.623E+005 hours (4.01E+004 days) Half-Life from Model Lake : 1.05E+007 hours (4.374E+005 days) Removal In Wastewater Treatment: Total removal: 93.06 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.29 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 0.0108 0.64 1000 Water 3.09 900 1000 Soil 32.7 1.8e+003 1000 Sediment 64.2 8.1e+003 0 Persistence Time: 2.73e+003 hr
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