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2-(1,3-Benzodioxol-5-ylamino)-N-[2-(methylamino)-2-oxoethyl]-2-oxoethanaminium
O=C(NC)C[NH2+]CC(=O)Nc1ccc2OCOc2c1
InChI=1S/C12H15N3O4/c1-13-11(16)5-14-6-12(17)15-8-2-3-9-10(4-8)19-7-18-9/h2-4,14H,5-7H2,1H3,(H,13,16)(H,15,17)/p+1
WXDYXEUYQWPIFZ-UHFFFAOYSA-O
CSID:7064910, http://www.chemspider.com/Chemical-Structure.7064910.html (accessed 11:52, Jun 4, 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) = -0.57 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 505.09 (Adapted Stein & Brown method) Melting Pt (deg C): 214.97 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.93E-010 (Modified Grain method) Subcooled liquid VP: 2.04E-008 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): 2932 log Kow used: -0.57 (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 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.41E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.298E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.57 (KowWin est) Log Kaw used: -13.856 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.286 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.4592 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4127 (weeks-months) Biowin4 (Primary Survey Model) : 4.0734 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7436 Biowin6 (MITI Non-Linear Model): 0.6167 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2002 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): 2.72E-006 Pa (2.04E-008 mm Hg) Log Koa (Koawin est ): 13.286 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.1 Octanol/air (Koa) model: 4.74 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.976 Mackay model : 0.989 Octanol/air (Koa) model: 0.997 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 202.7261 E-12 cm3/molecule-sec Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.633 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.982 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 28.15 Log Koc: 1.450 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: -0.57 (estimated) Volatilization from Water: Henry LC: 3.41E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.796E+012 hours (1.165E+011 days) Half-Life from Model Lake : 3.051E+013 hours (1.271E+012 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 2.99e-007 1.27 1000 Water 46.3 900 1000 Soil 53.6 1.8e+003 1000 Sediment 0.089 8.1e+003 0 Persistence Time: 975 hr
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