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1-Ethyl-4-(5-{[4-(methoxycarbonyl)phenyl]amino}-6-oxo-6H-anthra[1,9-cd][1,2]oxazol-3-yl)piperazin-1-ium
CC[NH+]1CCN(CC1)c2cc(c3c4c2noc4-c5ccccc5C3=O)Nc6ccc(cc6)C(=O)OC
InChI=1S/C28H26N4O4/c1-3-31-12-14-32(15-13-31)22-16-21(29-18-10-8-17(9-11-18)28(34)35-2)23-24-25(22)30-36-27(24)20-7-5-4-6-19(20)26(23)33/h4-11,16,29H,3,12-15H2,1-2H3/p+1
MVPLOTNLDYGVMM-UHFFFAOYSA-O
CSID:3720077, http://www.chemspider.com/Chemical-Structure.3720077.html (accessed 11:02, Jun 13, 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) = 6.96 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 648.95 (Adapted Stein & Brown method) Melting Pt (deg C): 282.17 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.45E-015 (Modified Grain method) Subcooled liquid VP: 3.82E-012 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): 0.0008357 log Kow used: 6.96 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.21934 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.35E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.141E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.96 (KowWin est) Log Kaw used: -18.660 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 25.620 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0546 Biowin2 (Non-Linear Model) : 0.0014 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6060 (recalcitrant) Biowin4 (Primary Survey Model) : 2.6739 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3862 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.2836 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): 5.09E-010 Pa (3.82E-012 mm Hg) Log Koa (Koawin est ): 25.620 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.89E+003 Octanol/air (Koa) model: 1.02E+013 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 = 367.9798 E-12 cm3/molecule-sec Half-Life = 0.029 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 20.928 Min 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 : 1.043E+006 Log Koc: 6.018 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.537E-003 L/mol-sec Kb Half-Life at pH 8: 4.841 years Kb Half-Life at pH 7: 48.405 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.818 (BCF = 6577) log Kow used: 6.96 (estimated) Volatilization from Water: Henry LC: 5.35E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.404E+017 hours (1.002E+016 days) Half-Life from Model Lake : 2.622E+018 hours (1.093E+017 days) Removal In Wastewater Treatment: Total removal: 93.83 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.05 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 2.35e-009 0.698 1000 Water 0.666 4.32e+003 1000 Soil 53.7 8.64e+003 1000 Sediment 45.7 3.89e+004 0 Persistence Time: 1.47e+004 hr
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