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N-Isopropyl-N-methyl-N-{2-[(9H-xanthen-9-ylcarbonyl)oxy]ethyl}-2-propanaminium
CC(C)[N+](C)(CCOC(=O)C1c2ccccc2Oc3c1cccc3)C(C)C
InChI=1S/C23H30NO3/c1-16(2)24(5,17(3)4)14-15-26-23(25)22-18-10-6-8-12-20(18)27-21-13-9-7-11-19(21)22/h6-13,16-17,22H,14-15H2,1-5H3/q+1
VVWYOYDLCMFIEM-UHFFFAOYSA-N
CSID:4765, http://www.chemspider.com/Chemical-Structure.4765.html (accessed 05:57, Apr 24, 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) = 2.55 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 586.86 (Adapted Stein & Brown method) Melting Pt (deg C): 253.17 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.31E-013 (Modified Grain method) Subcooled liquid VP: 1.62E-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): 2.458 log Kow used: 2.55 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00099332 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.65E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.047E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.55 (KowWin est) Log Kaw used: -14.965 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.515 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9329 Biowin2 (Non-Linear Model) : 0.9908 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3921 (weeks-months) Biowin4 (Primary Survey Model) : 3.5536 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2011 Biowin6 (MITI Non-Linear Model): 0.1083 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7741 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): 2.16E-008 Pa (1.62E-010 mm Hg) Log Koa (Koawin est ): 17.515 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 139 Octanol/air (Koa) model: 8.04E+004 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 = 62.9836 E-12 cm3/molecule-sec Half-Life = 0.170 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.038 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 4.426E+005 Log Koc: 5.646 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.871E-002 L/mol-sec Kb Half-Life at pH 8: 207.244 days Kb Half-Life at pH 7: 5.674 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 2.55 (estimated) Volatilization from Water: Henry LC: 2.65E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.241E+013 hours (1.767E+012 days) Half-Life from Model Lake : 4.627E+014 hours (1.928E+013 days) Removal In Wastewater Treatment: Total removal: 3.25 percent Total biodegradation: 0.10 percent Total sludge adsorption: 3.14 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 2.04e-006 4.08 1000 Water 15.6 900 1000 Soil 84.3 1.8e+003 1000 Sediment 0.14 8.1e+003 0 Persistence Time: 1.67e+003 hr
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