5-[2-(Dimethylamino)ethoxy]-7H-benzo[c]fluoren-7-ol
CN(C)CCOc1cc2c(c3c1cccc3)-c4ccccc4C2O
InChI=1S/C21H21NO2/c1-22(2)11-12-24-19-13-18-20(15-8-4-3-7-14(15)19)16-9-5-6-10-17(16)21(18)23/h3-10,13,21,23H,11-12H2,1-2H3
AMLZJBJUPQPFNG-UHFFFAOYSA-N
CSID:113923, http://www.chemspider.com/Chemical-Structure.113923.html (accessed 23:45, Apr 19, 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) = 3.66 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 476.52 (Adapted Stein & Brown method) Melting Pt (deg C): 197.54 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.47E-011 (Modified Grain method) Subcooled liquid VP: 9.67E-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): 5.547 log Kow used: 3.66 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7.0939 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Benzyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.33E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.114E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.66 (KowWin est) Log Kaw used: -12.021 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.681 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6809 Biowin2 (Non-Linear Model) : 0.4052 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3404 (weeks-months) Biowin4 (Primary Survey Model) : 3.3055 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1973 Biowin6 (MITI Non-Linear Model): 0.0490 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8609 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): 1.29E-007 Pa (9.67E-010 mm Hg) Log Koa (Koawin est ): 15.681 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 23.3 Octanol/air (Koa) model: 1.18E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 240.0819 E-12 cm3/molecule-sec Half-Life = 0.045 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.535 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 1.953E+004 Log Koc: 4.291 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 = 2.121 (BCF = 132.2) log Kow used: 3.66 (estimated) Volatilization from Water: Henry LC: 2.33E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.491E+010 hours (1.871E+009 days) Half-Life from Model Lake : 4.899E+011 hours (2.041E+010 days) Removal In Wastewater Treatment: Total removal: 17.21 percent Total biodegradation: 0.22 percent Total sludge adsorption: 17.00 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 0.000206 1.07 1000 Water 11.4 900 1000 Soil 87.4 1.8e+003 1000 Sediment 1.21 8.1e+003 0 Persistence Time: 1.85e+003 hr
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