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N-(1,3-Benzodioxol-5-ylmethyl)-2-[(2,4-dioxo-1,3-diazaspiro[4.5]dec-3-yl)amino]-N-methyl-2-oxoethanaminium
O=C1N(C(=O)NC12CCCCC2)NC(=O)C[NH+](C)Cc3ccc4OCOc4c3
InChI=1S/C19H24N4O5/c1-22(10-13-5-6-14-15(9-13)28-12-27-14)11-16(24)21-23-17(25)19(20-18(23)26)7-3-2-4-8-19/h5-6,9H,2-4,7-8,10-12H2,1H3,(H,20,26)(H,21,24)/p+1
UCRRPMVTKPFAPY-UHFFFAOYSA-O
CSID:7215628, http://www.chemspider.com/Chemical-Structure.7215628.html (accessed 18:59, May 16, 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) = 0.34 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 656.42 (Adapted Stein & Brown method) Melting Pt (deg C): 285.67 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.13E-015 (Modified Grain method) Subcooled liquid VP: 2.42E-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): 89.94 log Kow used: 0.34 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 76131 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Hydrazines Imides Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.75E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.779E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.34 (KowWin est) Log Kaw used: -15.629 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.969 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.5213 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8565 (months ) Biowin4 (Primary Survey Model) : 2.8264 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5945 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.0557 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): 3.23E-010 Pa (2.42E-012 mm Hg) Log Koa (Koawin est ): 15.969 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.3E+003 Octanol/air (Koa) model: 2.29E+003 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 = 376.9412 E-12 cm3/molecule-sec Half-Life = 0.028 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 20.431 Min Ozone Reaction: OVERALL Ozone Rate Constant = 9.639999 E-17 cm3/molecule-sec Half-Life = 0.119 Days (at 7E11 mol/cm3) Half-Life = 2.853 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 : 19.89 Log Koc: 1.299 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: 0.34 (estimated) Volatilization from Water: Henry LC: 5.75E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.007E+014 hours (8.362E+012 days) Half-Life from Model Lake : 2.189E+015 hours (9.122E+013 days) Removal In Wastewater Treatment: Total removal: 1.86 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 4.97e-005 0.55 1000 Water 48 1.44e+003 1000 Soil 51.9 2.88e+003 1000 Sediment 0.0952 1.3e+004 0 Persistence Time: 1.2e+003 hr
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