- 1 of 1 defined stereocentres
(1S)-1-[3-(2-Phenylethyl)-1-benzofuran-2-yl]-2-(propylamino)ethanol
CCCNC[C@@H](C1=C(C2=CC=CC=C2O1)CCC3=CC=CC=C3)O
InChI=1S/C21H25NO2/c1-2-14-22-15-19(23)21-18(13-12-16-8-4-3-5-9-16)17-10-6-7-11-20(17)24-21/h3-11,19,22-23H,2,12-15H2,1H3/t19-/m0/s1
XPEXCFSBFPOSQR-IBGZPJMESA-N
CSID:8646866, http://www.chemspider.com/Chemical-Structure.8646866.html (accessed 13:18, Jun 2, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 4.76 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 457.02 (Adapted Stein & Brown method) Melting Pt (deg C): 180.89 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.92E-011 (Modified Grain method) Subcooled liquid VP: 3.75E-009 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): 7.804 log Kow used: 4.76 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 9.697 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 : 1.32E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.864E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.76 (KowWin est) Log Kaw used: -10.268 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.028 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1436 Biowin2 (Non-Linear Model) : 0.9733 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5411 (weeks-months) Biowin4 (Primary Survey Model) : 3.4217 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0458 Biowin6 (MITI Non-Linear Model): 0.0244 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2934 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): 5E-007 Pa (3.75E-009 mm Hg) Log Koa (Koawin est ): 15.028 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6 Octanol/air (Koa) model: 262 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.995 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 210.9762 E-12 cm3/molecule-sec Half-Life = 0.051 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.608 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.336E+005 Log Koc: 5.126 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 = 2.317 (BCF = 207.4) log Kow used: 4.76 (estimated) Volatilization from Water: Henry LC: 1.32E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.977E+008 hours (3.324E+007 days) Half-Life from Model Lake : 8.702E+009 hours (3.626E+008 days) Removal In Wastewater Treatment: Total removal: 68.67 percent Total biodegradation: 0.61 percent Total sludge adsorption: 68.06 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 0.00236 1.22 1000 Water 9.41 900 1000 Soil 77.9 1.8e+003 1000 Sediment 12.7 8.1e+003 0 Persistence Time: 2.03e+003 hr
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