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N-[(7-Methyl-2-oxo-2H-chromen-4-yl)methyl](diphenyl)methanaminium
O=C/2Oc1cc(ccc1\C(=C\2)C[NH2+]C(c3ccccc3)c4ccccc4)C
InChI=1S/C24H21NO2/c1-17-12-13-21-20(15-23(26)27-22(21)14-17)16-25-24(18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-15,24-25H,16H2,1H3/p+1
XDDDAFUFIXTOKV-UHFFFAOYSA-O
CSID:6277077, http://www.chemspider.com/Chemical-Structure.6277077.html (accessed 09:51, Jul 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) = 4.94 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 514.95 (Adapted Stein & Brown method) Melting Pt (deg C): 211.68 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.19E-010 (Modified Grain method) Subcooled liquid VP: 1.15E-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): 3.505 log Kow used: 4.94 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.21351 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.77E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.588E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.94 (KowWin est) Log Kaw used: -9.140 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.080 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2172 Biowin2 (Non-Linear Model) : 0.9993 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5475 (weeks-months) Biowin4 (Primary Survey Model) : 3.5484 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2259 Biowin6 (MITI Non-Linear Model): 0.0481 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0052 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): 1.53E-006 Pa (1.15E-008 mm Hg) Log Koa (Koawin est ): 14.080 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.96 Octanol/air (Koa) model: 29.5 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.986 Mackay model : 0.994 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 134.4667 E-12 cm3/molecule-sec Half-Life = 0.080 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.955 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): 0.99 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.221E+006 Log Koc: 6.087 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 = 3.107 (BCF = 1280) log Kow used: 4.94 (estimated) Volatilization from Water: Henry LC: 1.77E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.236E+007 hours (2.598E+006 days) Half-Life from Model Lake : 6.803E+008 hours (2.835E+007 days) Removal In Wastewater Treatment: Total removal: 75.71 percent Total biodegradation: 0.66 percent Total sludge adsorption: 75.05 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 0.00868 0.98 1000 Water 9.41 900 1000 Soil 71.7 1.8e+003 1000 Sediment 18.9 8.1e+003 0 Persistence Time: 1.91e+003 hr
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