Try beta.chemspider
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(7'-Hydroxy-8-methoxy-2,2'-dioxo-2H,2'H-3,4'-bichromen-8'-yl)-N,N-dimethylmethanaminium
C[NH+](C)Cc1c(ccc2c1oc(=O)cc2c3cc4cccc(c4oc3=O)OC)O
InChI=1S/C22H19NO6/c1-23(2)11-16-17(24)8-7-13-14(10-19(25)28-21(13)16)15-9-12-5-4-6-18(27-3)20(12)29-22(15)26/h4-10,24H,11H2,1-3H3/p+1
WGYPLALZMQBKGL-UHFFFAOYSA-O
CSID:4614360, http://www.chemspider.com/Chemical-Structure.4614360.html (accessed 08:38, Jul 3, 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) = 2.15 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 596.51 (Adapted Stein & Brown method) Melting Pt (deg C): 257.68 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.09E-014 (Modified Grain method) Subcooled liquid VP: 7.27E-012 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): 1898 log Kow used: 2.15 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 249.69 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 : 3.33E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.700E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.15 (KowWin est) Log Kaw used: -15.866 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.016 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9511 Biowin2 (Non-Linear Model) : 0.9985 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3537 (weeks-months) Biowin4 (Primary Survey Model) : 3.5669 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4029 Biowin6 (MITI Non-Linear Model): 0.0850 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5066 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): 9.69E-010 Pa (7.27E-012 mm Hg) Log Koa (Koawin est ): 18.016 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.09E+003 Octanol/air (Koa) model: 2.55E+005 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 = 164.2547 E-12 cm3/molecule-sec Half-Life = 0.065 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.781 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 116.639999 E-17 cm3/molecule-sec Half-Life = 0.010 Days (at 7E11 mol/cm3) Half-Life = 14.148 Min 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 : 2.357E+004 Log Koc: 4.372 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 = 0.956 (BCF = 9.037) log Kow used: 2.15 (estimated) Volatilization from Water: Henry LC: 3.33E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.487E+014 hours (1.453E+013 days) Half-Life from Model Lake : 3.804E+015 hours (1.585E+014 days) Removal In Wastewater Treatment: Total removal: 2.41 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.31 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 6.53e-006 0.205 1000 Water 20.5 900 1000 Soil 79.4 1.8e+003 1000 Sediment 0.0957 8.1e+003 0 Persistence Time: 1.5e+003 hr
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