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- Double-bond stereo
(3E)-9-[2-(Ethoxycarbonyl)phenyl]-N-ethyl-6-(ethylamino)-2,7-dimethyl-3H-xanthen-3-iminium
CCNc1cc2c(cc1C)c(c-3cc(/c(=[NH+]/CC)/cc3o2)C)c4ccccc4C(=O)OCC
InChI=1S/C28H30N2O3/c1-6-29-23-15-25-21(13-17(23)4)27(19-11-9-10-12-20(19)28(31)32-8-3)22-14-18(5)24(30-7-2)16-26(22)33-25/h9-16,29H,6-8H2,1-5H3/p+1/b30-24+
IWWWBRIIGAXLCJ-BGABXYSRSA-O
CSID:58709, http://www.chemspider.com/Chemical-Structure.58709.html (accessed 13:31, May 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) = 3.50 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 694.94 (Adapted Stein & Brown method) Melting Pt (deg C): 303.66 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.75E-016 (Modified Grain method) Subcooled liquid VP: 2.28E-013 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): 1.675 log Kow used: 3.50 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00085774 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.11E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.098E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.50 (KowWin est) Log Kaw used: -16.064 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.564 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6634 Biowin2 (Non-Linear Model) : 0.8466 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0912 (months ) Biowin4 (Primary Survey Model) : 3.3369 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0176 Biowin6 (MITI Non-Linear Model): 0.0065 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8613 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): 3.04E-011 Pa (2.28E-013 mm Hg) Log Koa (Koawin est ): 19.564 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.87E+004 Octanol/air (Koa) model: 8.99E+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 = 499.4182 E-12 cm3/molecule-sec Half-Life = 0.021 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 15.420 Min Ozone Reaction: OVERALL Ozone Rate Constant = 759.035034 E-17 cm3/molecule-sec Half-Life = 0.002 Days (at 7E11 mol/cm3) Half-Life = 2.174 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 : 1.843E+006 Log Koc: 6.265 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.776E-002 L/mol-sec Kb Half-Life at pH 8: 212.462 days Kb Half-Life at pH 7: 5.817 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.996 (BCF = 99.01) log Kow used: 3.50 (estimated) Volatilization from Water: Henry LC: 2.11E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.844E+014 hours (2.435E+013 days) Half-Life from Model Lake : 6.375E+015 hours (2.656E+014 days) Removal In Wastewater Treatment: Total removal: 13.03 percent Total biodegradation: 0.18 percent Total sludge adsorption: 12.85 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 8.42e-005 0.0339 1000 Water 9.64 1.44e+003 1000 Soil 89.5 2.88e+003 1000 Sediment 0.83 1.3e+004 0 Persistence Time: 2.66e+003 hr
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