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N-(9H-Fluoren-2-yl)-4-[(1-hydroxycyclohexyl)ethynyl]benzamide
c1ccc-2c(c1)Cc3c2ccc(c3)NC(=O)c4ccc(cc4)C#CC5(CCCCC5)O
InChI=1S/C28H25NO2/c30-27(21-10-8-20(9-11-21)14-17-28(31)15-4-1-5-16-28)29-24-12-13-26-23(19-24)18-22-6-2-3-7-25(22)26/h2-3,6-13,19,31H,1,4-5,15-16,18H2,(H,29,30)
BWAGTGHSGIUGGK-UHFFFAOYSA-N
CSID:1660022, http://www.chemspider.com/Chemical-Structure.1660022.html (accessed 04:00, Jul 6, 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) = 6.11 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 607.59 (Adapted Stein & Brown method) Melting Pt (deg C): 262.85 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.1E-016 (Modified Grain method) Subcooled liquid VP: 8.47E-014 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): 0.01664 log Kow used: 6.11 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.10482 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Propargyl Alc-hindered Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.71E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.767E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.11 (KowWin est) Log Kaw used: -13.155 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.265 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6344 Biowin2 (Non-Linear Model) : 0.2257 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9574 (months ) Biowin4 (Primary Survey Model) : 3.2433 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1787 Biowin6 (MITI Non-Linear Model): 0.0029 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7719 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): 1.13E-011 Pa (8.47E-014 mm Hg) Log Koa (Koawin est ): 19.265 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.66E+005 Octanol/air (Koa) model: 4.52E+006 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 = 213.4772 E-12 cm3/molecule-sec Half-Life = 0.050 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.601 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 14.496000 E-17 cm3/molecule-sec Half-Life = 0.079 Days (at 7E11 mol/cm3) Half-Life = 1.897 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 : 3.882E+005 Log Koc: 5.589 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 = 4.005 (BCF = 1.012e+004) log Kow used: 6.11 (estimated) Volatilization from Water: Henry LC: 1.71E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.912E+011 hours (2.88E+010 days) Half-Life from Model Lake : 7.54E+012 hours (3.142E+011 days) Removal In Wastewater Treatment: Total removal: 92.57 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.80 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 0.00779 0.736 1000 Water 2.64 1.44e+003 1000 Soil 37.3 2.88e+003 1000 Sediment 60.1 1.3e+004 0 Persistence Time: 4.05e+003 hr
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