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(Benzyloxy)(2H-chromen-2-yl)ethyl(methyl)ammonium
CC[N+](C)(C1C=Cc2ccccc2O1)OCc3ccccc3
InChI=1S/C19H22NO2/c1-3-20(2,21-15-16-9-5-4-6-10-16)19-14-13-17-11-7-8-12-18(17)22-19/h4-14,19H,3,15H2,1-2H3/q+1
NTLXGHCWULWSGW-UHFFFAOYSA-N
CSID:4886585, http://www.chemspider.com/Chemical-Structure.4886585.html (accessed 13:44, May 18, 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) = 2.43 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 543.97 (Adapted Stein & Brown method) Melting Pt (deg C): 233.14 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.19E-011 (Modified Grain method) Subcooled liquid VP: 2.08E-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): 108.2 log Kow used: 2.43 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.015094 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.01E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.289E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.43 (KowWin est) Log Kaw used: -12.910 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.340 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8664 Biowin2 (Non-Linear Model) : 0.9452 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5081 (weeks-months) Biowin4 (Primary Survey Model) : 3.5021 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1097 Biowin6 (MITI Non-Linear Model): 0.0431 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3124 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): 2.77E-007 Pa (2.08E-009 mm Hg) Log Koa (Koawin est ): 15.340 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 10.8 Octanol/air (Koa) model: 537 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.997 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 201.8048 E-12 cm3/molecule-sec Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.636 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec Half-Life = 0.084 Days (at 7E11 mol/cm3) Half-Life = 2.015 Hrs Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.007E+005 Log Koc: 5.303 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 = 0.500 (BCF = 3.162) log Kow used: 2.43 (estimated) Volatilization from Water: Henry LC: 3.01E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.349E+011 hours (1.395E+010 days) Half-Life from Model Lake : 3.653E+012 hours (1.522E+011 days) Removal In Wastewater Treatment: Total removal: 2.91 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.81 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 1.68e-005 0.78 1000 Water 16.8 900 1000 Soil 83.1 1.8e+003 1000 Sediment 0.121 8.1e+003 0 Persistence Time: 1.62e+003 hr
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