Try beta.chemspider
1-[4-Morpholinyl(phenyl)methyl]-2-naphthol
c1ccc(cc1)C(c2c3ccccc3ccc2O)N4CCOCC4
InChI=1S/C21H21NO2/c23-19-11-10-16-6-4-5-9-18(16)20(19)21(17-7-2-1-3-8-17)22-12-14-24-15-13-22/h1-11,21,23H,12-15H2
WESLOKYESXZJSF-UHFFFAOYSA-N
CSID:223379, http://www.chemspider.com/Chemical-Structure.223379.html (accessed 13:15, May 1, 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) = 3.69 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 464.23 (Adapted Stein & Brown method) Melting Pt (deg C): 195.89 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.36E-010 (Modified Grain method) Subcooled liquid VP: 3.36E-008 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): 258.3 log Kow used: 3.69 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 253.6 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.66E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.721E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.69 (KowWin est) Log Kaw used: -12.168 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.858 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2868 Biowin2 (Non-Linear Model) : 0.0113 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3082 (weeks-months) Biowin4 (Primary Survey Model) : 3.1338 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0977 Biowin6 (MITI Non-Linear Model): 0.0097 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6938 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): 4.48E-006 Pa (3.36E-008 mm Hg) Log Koa (Koawin est ): 15.858 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.67 Octanol/air (Koa) model: 1.77E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.96 Mackay model : 0.982 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 288.8210 E-12 cm3/molecule-sec Half-Life = 0.037 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 26.664 Min Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.971 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.922E+005 Log Koc: 5.284 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 = 2.141 (BCF = 138.4) log Kow used: 3.69 (estimated) Volatilization from Water: Henry LC: 1.66E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.303E+010 hours (2.626E+009 days) Half-Life from Model Lake : 6.877E+011 hours (2.865E+010 days) Removal In Wastewater Treatment: Total removal: 18.13 percent Total biodegradation: 0.22 percent Total sludge adsorption: 17.90 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 4.3e-006 0.889 1000 Water 11.3 900 1000 Soil 87.4 1.8e+003 1000 Sediment 1.29 8.1e+003 0 Persistence Time: 1.86e+003 hr
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