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Ethyl 2-[3,6-bis(ethylamino)-2,7-dimethyl-9H-xanthen-9-yl]benzoate
CCNc1cc2c(cc1C)C(c3cc(c(cc3O2)NCC)C)c4ccccc4C(=O)OCC
InChI=1S/C28H32N2O3/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/h9-16,27,29-30H,6-8H2,1-5H3
BUJYUNAFKYHMAS-UHFFFAOYSA-N
CSID:393881, http://www.chemspider.com/Chemical-Structure.393881.html (accessed 04:32, Jul 7, 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) = 7.32 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 556.02 (Adapted Stein & Brown method) Melting Pt (deg C): 238.76 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5E-012 (Modified Grain method) Subcooled liquid VP: 1.02E-009 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): 6.981e-005 log Kow used: 7.32 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00017284 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.25E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.190E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.32 (KowWin est) Log Kaw used: -11.760 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.080 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5385 Biowin2 (Non-Linear Model) : 0.7193 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8044 (months ) Biowin4 (Primary Survey Model) : 3.0900 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0985 Biowin6 (MITI Non-Linear Model): 0.0030 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1188 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): 1.36E-007 Pa (1.02E-009 mm Hg) Log Koa (Koawin est ): 19.080 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 22.1 Octanol/air (Koa) model: 2.95E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 221.5806 E-12 cm3/molecule-sec Half-Life = 0.048 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.579 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.086E+006 Log Koc: 6.784 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 = 4.368 (BCF = 2.334e+004) log Kow used: 7.32 (estimated) Volatilization from Water: Henry LC: 4.25E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.905E+010 hours (1.21E+009 days) Half-Life from Model Lake : 3.169E+011 hours (1.32E+010 days) Removal In Wastewater Treatment: Total removal: 93.94 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.17 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 0.000128 1.16 1000 Water 1.22 1.44e+003 1000 Soil 42.4 2.88e+003 1000 Sediment 56.4 1.3e+004 0 Persistence Time: 6.16e+003 hr
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