- Double-bond stereo
2-[(3E)-6-(Ethylamino)-3-(ethylimino)-2,7-dimethyl-3H-xanthen-9-yl]benzoic acid
CCNc1cc2c(cc1C)c(c-3cc(/c(=N/CC)/cc3o2)C)c4ccccc4C(=O)O
InChI=1S/C26H26N2O3/c1-5-27-21-13-23-19(11-15(21)3)25(17-9-7-8-10-18(17)26(29)30)20-12-16(4)22(28-6-2)14-24(20)31-23/h7-14,27H,5-6H2,1-4H3,(H,29,30)/b28-22+
ZTKQHJHANLVEBM-XAYXJRQQSA-N
CSID:58704, http://www.chemspider.com/Chemical-Structure.58704.html (accessed 16:48, Mar 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) = 5.66 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 568.51 (Adapted Stein & Brown method) Melting Pt (deg C): 244.60 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.02E-012 (Modified Grain method) Subcooled liquid VP: 4.85E-010 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): 0.03632 log Kow used: 5.66 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0059525 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Schiff Bases-acid Vinyl/Allyl Ethers-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.86E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.033E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.66 (KowWin est) Log Kaw used: -11.493 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.153 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6799 Biowin2 (Non-Linear Model) : 0.6138 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1031 (months ) Biowin4 (Primary Survey Model) : 3.1577 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0967 Biowin6 (MITI Non-Linear Model): 0.0074 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2763 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): 6.47E-008 Pa (4.85E-010 mm Hg) Log Koa (Koawin est ): 17.153 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 46.4 Octanol/air (Koa) model: 3.49E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 490.5243 E-12 cm3/molecule-sec Half-Life = 0.022 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 15.700 Min Ozone Reaction: OVERALL Ozone Rate Constant = 584.337524 E-17 cm3/molecule-sec Half-Life = 0.002 Days (at 7E11 mol/cm3) Half-Life = 2.824 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 : 1.867E+005 Log Koc: 5.271 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 = 0.750 (BCF = 5.623) log Kow used: 5.66 (estimated) Volatilization from Water: Henry LC: 7.86E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.517E+010 hours (6.319E+008 days) Half-Life from Model Lake : 1.654E+011 hours (6.893E+009 days) Removal In Wastewater Treatment: Total removal: 89.99 percent Total biodegradation: 0.76 percent Total sludge adsorption: 89.24 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 0.000337 0.0432 1000 Water 3.99 1.44e+003 1000 Soil 50.1 2.88e+003 1000 Sediment 45.9 1.3e+004 0 Persistence Time: 3.74e+003 hr
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