N,N'-9H-Fluorene-2,7-diyldicyclohexanecarboxamide
c1cc-2c(cc1NC(=O)C3CCCCC3)Cc4c2ccc(c4)NC(=O)C5CCCCC5
InChI=1S/C27H32N2O2/c30-26(18-7-3-1-4-8-18)28-22-11-13-24-20(16-22)15-21-17-23(12-14-25(21)24)29-27(31)19-9-5-2-6-10-19/h11-14,16-19H,1-10,15H2,(H,28,30)(H,29,31)
WNLCWRJJDKCIAH-UHFFFAOYSA-N
CSID:4465372, http://www.chemspider.com/Chemical-Structure.4465372.html (accessed 21:54, Dec 2, 2023)
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) = 6.27 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 646.29 (Adapted Stein & Brown method) Melting Pt (deg C): 280.93 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.64E-015 (Modified Grain method) Subcooled liquid VP: 4.49E-012 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): 0.01058 log Kow used: 6.27 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.19185 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.30E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.440E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.27 (KowWin est) Log Kaw used: -9.664 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.934 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0242 Biowin2 (Non-Linear Model) : 0.9549 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0953 (months ) Biowin4 (Primary Survey Model) : 3.5891 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0642 Biowin6 (MITI Non-Linear Model): 0.0050 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.0495 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): 5.99E-010 Pa (4.49E-012 mm Hg) Log Koa (Koawin est ): 15.934 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.01E+003 Octanol/air (Koa) model: 2.11E+003 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 = 227.7470 E-12 cm3/molecule-sec Half-Life = 0.047 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.564 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 14.460000 E-17 cm3/molecule-sec Half-Life = 0.079 Days (at 7E11 mol/cm3) Half-Life = 1.902 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 : 8.887E+005 Log Koc: 5.949 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 = 4.132 (BCF = 1.354e+004) log Kow used: 6.27 (estimated) Volatilization from Water: Henry LC: 5.3E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.255E+008 hours (9.394E+006 days) Half-Life from Model Lake : 2.46E+009 hours (1.025E+008 days) Removal In Wastewater Treatment: Total removal: 93.02 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.24 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 0.00789 0.708 1000 Water 2.31 1.44e+003 1000 Soil 34.4 2.88e+003 1000 Sediment 63.3 1.3e+004 0 Persistence Time: 4.14e+003 hr
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