9-[4-(Dibutylamino)-2-butyn-1-yl]-9H-fluoren-9-ol
CCCCN(CCCC)CC#CCC1(c2ccccc2-c3c1cccc3)O
InChI=1S/C25H31NO/c1-3-5-18-26(19-6-4-2)20-12-11-17-25(27)23-15-9-7-13-21(23)22-14-8-10-16-24(22)25/h7-10,13-16,27H,3-6,17-20H2,1-2H3
HOOCMJTZRRMWOR-UHFFFAOYSA-N
CSID:1710712, http://www.chemspider.com/Chemical-Structure.1710712.html (accessed 08:13, Apr 18, 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) = 6.07 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 483.26 (Adapted Stein & Brown method) Melting Pt (deg C): 204.78 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.56E-012 (Modified Grain method) Subcooled liquid VP: 6.04E-010 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): 0.02711 log Kow used: 6.07 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.066933 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Benzyl Alcohols Propargyl Amines Propargyl Alc-hindered Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.22E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.327E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.07 (KowWin est) Log Kaw used: -9.881 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.951 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4031 Biowin2 (Non-Linear Model) : 0.0844 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5300 (weeks-months) Biowin4 (Primary Survey Model) : 3.4228 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0813 Biowin6 (MITI Non-Linear Model): 0.0195 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.9231 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): 8.05E-008 Pa (6.04E-010 mm Hg) Log Koa (Koawin est ): 15.951 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 37.3 Octanol/air (Koa) model: 2.19E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 140.3291 E-12 cm3/molecule-sec Half-Life = 0.076 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.915 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.003000 E-17 cm3/molecule-sec Half-Life = 382.000 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.645E+005 Log Koc: 5.752 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 = 3.977 (BCF = 9482) log Kow used: 6.07 (estimated) Volatilization from Water: Henry LC: 3.22E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.457E+008 hours (1.441E+007 days) Half-Life from Model Lake : 3.772E+009 hours (1.571E+008 days) Removal In Wastewater Treatment: Total removal: 92.43 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.66 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 0.0139 1.83 1000 Water 3.37 900 1000 Soil 42.2 1.8e+003 1000 Sediment 54.4 8.1e+003 0 Persistence Time: 3e+003 hr
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