Try beta.chemspider
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8-[(6-Hydroxy-2-oxo-7-phenyl-2H-chromen-4-yl)methyl]-1,4-dioxa-8-azoniaspiro[4.5]decane
c1ccc(cc1)c2cc3c(cc2O)c(cc(=O)o3)C[NH+]4CCC5(CC4)OCCO5
InChI=1S/C23H23NO5/c25-20-13-19-17(15-24-8-6-23(7-9-24)27-10-11-28-23)12-22(26)29-21(19)14-18(20)16-4-2-1-3-5-16/h1-5,12-14,25H,6-11,15H2/p+1
ZJWRABQCKBPSDR-UHFFFAOYSA-O
CSID:1394947, http://www.chemspider.com/Chemical-Structure.1394947.html (accessed 05:21, Apr 28, 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) = 3.36 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 571.52 (Adapted Stein & Brown method) Melting Pt (deg C): 246.01 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.47E-013 (Modified Grain method) Subcooled liquid VP: 3.68E-011 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): 174.2 log Kow used: 3.36 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 310.38 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Aliphatic Amines Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.35E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.369E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.36 (KowWin est) Log Kaw used: -15.258 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.618 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1056 Biowin2 (Non-Linear Model) : 0.0014 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0641 (months ) Biowin4 (Primary Survey Model) : 3.0927 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1668 Biowin6 (MITI Non-Linear Model): 0.0211 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.0524 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): 4.91E-009 Pa (3.68E-011 mm Hg) Log Koa (Koawin est ): 18.618 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 611 Octanol/air (Koa) model: 1.02E+006 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 = 163.4498 E-12 cm3/molecule-sec Half-Life = 0.065 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.785 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 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 : 8316 Log Koc: 3.920 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 = 1.891 (BCF = 77.77) log Kow used: 3.36 (estimated) Volatilization from Water: Henry LC: 1.35E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.602E+013 hours (3.584E+012 days) Half-Life from Model Lake : 9.384E+014 hours (3.91E+013 days) Removal In Wastewater Treatment: Total removal: 10.22 percent Total biodegradation: 0.16 percent Total sludge adsorption: 10.06 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 2.63e-006 0.883 1000 Water 9.49 1.44e+003 1000 Soil 89.9 2.88e+003 1000 Sediment 0.574 1.3e+004 0 Persistence Time: 2.8e+003 hr
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