Try beta.chemspider
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2-{[1-(1-Benzyl-2,4,6-trioxotetrahydro-5(2H)-pyrimidinylidene)ethyl]amino}-N,N,N-trimethylethanaminium
CC(NCC[N+](C)(C)C)=C1C(=O)NC(=O)N(CC2C=CC=CC=2)C1=O
InChI=1S/C18H24N4O3/c1-13(19-10-11-22(2,3)4)15-16(23)20-18(25)21(17(15)24)12-14-8-6-5-7-9-14/h5-9H,10-12H2,1-4H3,(H-,19,20,23,24,25)/p+1
WGJAPNXTZFKTCR-UHFFFAOYSA-O
CSID:5205603, http://www.chemspider.com/Chemical-Structure.5205603.html (accessed 22:34, May 17, 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) = -2.73 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 796.08 (Adapted Stein & Brown method) Melting Pt (deg C): 349.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.16E-020 (Modified Grain method) Subcooled liquid VP: 4.18E-016 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): 1e+006 log Kow used: -2.73 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 650.68 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.80E-028 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.709E-026 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -2.73 (KowWin est) Log Kaw used: -25.809 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 23.079 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8650 Biowin2 (Non-Linear Model) : 0.7335 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4823 (weeks-months) Biowin4 (Primary Survey Model) : 3.3975 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2056 Biowin6 (MITI Non-Linear Model): 0.0023 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0431 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): 5.57E-014 Pa (4.18E-016 mm Hg) Log Koa (Koawin est ): 23.079 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.38E+007 Octanol/air (Koa) model: 2.94E+010 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 = 107.0579 E-12 cm3/molecule-sec Half-Life = 0.100 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.199 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec Half-Life = 1.007 Days (at 7E11 mol/cm3) Half-Life = 24.179 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 : 2653 Log Koc: 3.424 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: -2.73 (estimated) Volatilization from Water: Henry LC: 3.8E-028 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.864E+024 hours (1.193E+023 days) Half-Life from Model Lake : 3.124E+025 hours (1.302E+024 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 3.6e-011 2.18 1000 Water 46.5 900 1000 Soil 53.5 1.8e+003 1000 Sediment 0.0892 8.1e+003 0 Persistence Time: 973 hr
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