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2-[4-(1-Azepanyl)-2-hydroxy-6,7-dimethoxy-1-naphthyl]-N-phenylacetamide
COc1cc2c(cc1OC)c(c(cc2N3CCCCCC3)O)CC(=O)Nc4ccccc4
InChI=1S/C26H30N2O4/c1-31-24-14-19-20(15-25(24)32-2)22(28-12-8-3-4-9-13-28)17-23(29)21(19)16-26(30)27-18-10-6-5-7-11-18/h5-7,10-11,14-15,17,29H,3-4,8-9,12-13,16H2,1-2H3,(H,27,30)
CHORDQYZIDEEOB-UHFFFAOYSA-N
CSID:852992, http://www.chemspider.com/Chemical-Structure.852992.html (accessed 05:10, Apr 24, 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) = 4.83 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 635.91 (Adapted Stein & Brown method) Melting Pt (deg C): 276.08 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.38E-016 (Modified Grain method) Subcooled liquid VP: 5.51E-013 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): 0.1407 log Kow used: 4.83 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.012741 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.86E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.812E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.83 (KowWin est) Log Kaw used: -16.802 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.632 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1080 Biowin2 (Non-Linear Model) : 0.9939 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8172 (months ) Biowin4 (Primary Survey Model) : 3.2685 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0451 Biowin6 (MITI Non-Linear Model): 0.0105 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.9162 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): 7.35E-011 Pa (5.51E-013 mm Hg) Log Koa (Koawin est ): 21.632 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.08E+004 Octanol/air (Koa) model: 1.05E+009 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 = 241.9365 E-12 cm3/molecule-sec Half-Life = 0.044 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.531 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! 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 : 6.249E+005 Log Koc: 5.796 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 = 3.017 (BCF = 1039) log Kow used: 4.83 (estimated) Volatilization from Water: Henry LC: 3.86E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.162E+015 hours (1.317E+014 days) Half-Life from Model Lake : 3.449E+016 hours (1.437E+015 days) Removal In Wastewater Treatment: Total removal: 71.60 percent Total biodegradation: 0.64 percent Total sludge adsorption: 70.96 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 5e-006 1.06 1000 Water 6.77 1.44e+003 1000 Soil 79 2.88e+003 1000 Sediment 14.2 1.3e+004 0 Persistence Time: 3.32e+003 hr
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