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2-(2,3-Dihydro-1,4-benzodioxin-6-ylamino)-N-ethyl-N-{2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl}-2-oxoethanaminium
CC[NH+](CC(=O)Nc1ccc2c(c1)OCCO2)CC(=O)Nc3cc(on3)C
InChI=1S/C18H22N4O5/c1-3-22(11-18(24)20-16-8-12(2)27-21-16)10-17(23)19-13-4-5-14-15(9-13)26-7-6-25-14/h4-5,8-9H,3,6-7,10-11H2,1-2H3,(H,19,23)(H,20,21,24)/p+1
IXKBZSSRZVRUAG-UHFFFAOYSA-O
CSID:1584728, http://www.chemspider.com/Chemical-Structure.1584728.html (accessed 06:33, Jun 15, 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) = -1.28 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 595.57 (Adapted Stein & Brown method) Melting Pt (deg C): 257.24 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.8E-013 (Modified Grain method) Subcooled liquid VP: 9.62E-011 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): 2681 log Kow used: -1.28 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.28E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.145E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -1.28 (KowWin est) Log Kaw used: -14.666 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.386 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1443 Biowin2 (Non-Linear Model) : 0.0044 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9164 (months ) Biowin4 (Primary Survey Model) : 3.3424 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0260 Biowin6 (MITI Non-Linear Model): 0.0051 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.8184 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): 1.28E-008 Pa (9.62E-011 mm Hg) Log Koa (Koawin est ): 13.386 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 234 Octanol/air (Koa) model: 5.97 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 475.4921 E-12 cm3/molecule-sec Half-Life = 0.022 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 16.196 Min Ozone Reaction: OVERALL Ozone Rate Constant = 5.185000 E-17 cm3/molecule-sec Half-Life = 0.221 Days (at 7E11 mol/cm3) Half-Life = 5.305 Hrs 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 : 81.16 Log Koc: 1.909 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 = 0.500 (BCF = 3.162) log Kow used: -1.28 (estimated) Volatilization from Water: Henry LC: 5.28E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.146E+013 hours (8.94E+011 days) Half-Life from Model Lake : 2.341E+014 hours (9.753E+012 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 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 9.98e-006 0.49 1000 Water 49.5 1.44e+003 1000 Soil 50.4 2.88e+003 1000 Sediment 0.0962 1.3e+004 0 Persistence Time: 1.17e+003 hr
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