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3-(4-Ethoxyphenyl)-1-(4-morpholinyl)-2-phenyl-3-octanol
CCCCCC(c1ccc(cc1)OCC)(C(CN2CCOCC2)c3ccccc3)O
InChI=1S/C26H37NO3/c1-3-5-9-16-26(28,23-12-14-24(15-13-23)30-4-2)25(22-10-7-6-8-11-22)21-27-17-19-29-20-18-27/h6-8,10-15,25,28H,3-5,9,16-21H2,1-2H3
YCFYBSDXXBXJMC-UHFFFAOYSA-N
CSID:4479968, http://www.chemspider.com/Chemical-Structure.4479968.html (accessed 15:24, Jun 16, 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) = 5.43 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 497.68 (Adapted Stein & Brown method) Melting Pt (deg C): 211.51 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.29E-012 (Modified Grain method) Subcooled liquid VP: 2.2E-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): 0.6121 log Kow used: 5.43 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.2215 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 : 3.40E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.026E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.43 (KowWin est) Log Kaw used: -11.857 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.287 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2381 Biowin2 (Non-Linear Model) : 0.0231 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0014 (months ) Biowin4 (Primary Survey Model) : 3.0853 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1076 Biowin6 (MITI Non-Linear Model): 0.0247 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.1753 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): 2.93E-008 Pa (2.2E-010 mm Hg) Log Koa (Koawin est ): 17.287 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 102 Octanol/air (Koa) model: 4.75E+004 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 = 205.8153 E-12 cm3/molecule-sec Half-Life = 0.052 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.624 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 4.206E+004 Log Koc: 4.624 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 = 3.479 (BCF = 3015) log Kow used: 5.43 (estimated) Volatilization from Water: Henry LC: 3.4E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.494E+010 hours (1.456E+009 days) Half-Life from Model Lake : 3.811E+011 hours (1.588E+010 days) Removal In Wastewater Treatment: Total removal: 87.33 percent Total biodegradation: 0.74 percent Total sludge adsorption: 86.59 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 0.000607 1.25 1000 Water 4.39 1.44e+003 1000 Soil 62.8 2.88e+003 1000 Sediment 32.8 1.3e+004 0 Persistence Time: 4.1e+003 hr
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