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N-(9H-Fluoren-2-yl)-3,5-dimethyl-1-adamantanecarboxamide
CC12CC3CC(C1)(CC(C3)(C2)C(=O)Nc4ccc-5c(c4)Cc6c5cccc6)C
InChI=1S/C26H29NO/c1-24-11-17-12-25(2,14-24)16-26(13-17,15-24)23(28)27-20-7-8-22-19(10-20)9-18-5-3-4-6-21(18)22/h3-8,10,17H,9,11-16H2,1-2H3,(H,27,28)
RZTJTEYZENVXIE-UHFFFAOYSA-N
CSID:2606687, http://www.chemspider.com/Chemical-Structure.2606687.html (accessed 18:25, May 4, 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) = 7.10 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 531.87 (Adapted Stein & Brown method) Melting Pt (deg C): 227.49 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.85E-011 (Modified Grain method) Subcooled liquid VP: 4.25E-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): 0.0003099 log Kow used: 7.10 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00038167 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.71E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.496E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.10 (KowWin est) Log Kaw used: -7.819 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.919 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2837 Biowin2 (Non-Linear Model) : 0.0152 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6127 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9883 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0698 Biowin6 (MITI Non-Linear Model): 0.0168 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.3641 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): 5.67E-007 Pa (4.25E-009 mm Hg) Log Koa (Koawin est ): 14.919 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.29 Octanol/air (Koa) model: 204 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.995 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 48.3910 E-12 cm3/molecule-sec Half-Life = 0.221 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.652 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.369E+006 Log Koc: 6.136 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 = 4.678 (BCF = 4.768e+004) log Kow used: 7.10 (estimated) Volatilization from Water: Henry LC: 3.71E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.042E+006 hours (1.267E+005 days) Half-Life from Model Lake : 3.318E+007 hours (1.383E+006 days) Removal In Wastewater Treatment: Total removal: 93.88 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.11 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 0.015 5.3 1000 Water 0.767 4.32e+003 1000 Soil 44.4 8.64e+003 1000 Sediment 54.8 3.89e+004 0 Persistence Time: 1.16e+004 hr
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