Try beta.chemspider
2-[6-(Diethylamino)-3-(diethyliminio)-3H-xanthen-9-yl]benzoate
CCN(CC)c1ccc2c(c1)oc-3cc(=[N+](CC)CC)ccc3c2c4ccccc4C(=O)[O-]
InChI=1S/C28H30N2O3/c1-5-29(6-2)19-13-15-23-25(17-19)33-26-18-20(30(7-3)8-4)14-16-24(26)27(23)21-11-9-10-12-22(21)28(31)32/h9-18H,5-8H2,1-4H3
CVAVMIODJQHEEH-UHFFFAOYSA-N
CSID:2006403, http://www.chemspider.com/Chemical-Structure.2006403.html (accessed 15:35, May 21, 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) = 1.50 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 729.11 (Adapted Stein & Brown method) Melting Pt (deg C): 319.62 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.32E-017 (Modified Grain method) Subcooled liquid VP: 2.76E-014 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): 86.39 log Kow used: 1.50 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00085937 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ethers-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.88E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.918E-020 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.50 (KowWin est) Log Kaw used: -17.114 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.614 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6399 Biowin2 (Non-Linear Model) : 0.3011 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9939 (months ) Biowin4 (Primary Survey Model) : 3.0046 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1460 Biowin6 (MITI Non-Linear Model): 0.0124 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3358 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): 3.68E-012 Pa (2.76E-014 mm Hg) Log Koa (Koawin est ): 18.614 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.15E+005 Octanol/air (Koa) model: 1.01E+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 = 497.6490 E-12 cm3/molecule-sec Half-Life = 0.021 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 15.475 Min Ozone Reaction: OVERALL Ozone Rate Constant = 117.514999 E-17 cm3/molecule-sec Half-Life = 0.010 Days (at 7E11 mol/cm3) Half-Life = 14.043 Min 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 : 5.238E+005 Log Koc: 5.719 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: 1.50 (estimated) Volatilization from Water: Henry LC: 1.88E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.559E+015 hours (2.733E+014 days) Half-Life from Model Lake : 7.155E+016 hours (2.981E+015 days) Removal In Wastewater Treatment: Total removal: 1.97 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.88 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 0.000141 0.161 1000 Water 34.7 1.44e+003 1000 Soil 65.2 2.88e+003 1000 Sediment 0.0892 1.3e+004 0 Persistence Time: 1.48e+003 hr
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