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2-[(2,6-Diethylphenyl)amino]-1-methyl-4-oxo-1,4-dihydropyrido[1,2-a]pyrimidin-5-ium
O=C\2[n+]1c(cccc1)N(C(=C/2)/Nc3c(cccc3CC)CC)C
InChI=1S/C19H21N3O/c1-4-14-9-8-10-15(5-2)19(14)20-16-13-18(23)22-12-7-6-11-17(22)21(16)3/h6-13H,4-5H2,1-3H3/p+1
ZKFZMBIJQGXJCT-UHFFFAOYSA-O
CSID:9144031, http://www.chemspider.com/Chemical-Structure.9144031.html (accessed 20:40, 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) = 4.82 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 442.75 (Adapted Stein & Brown method) Melting Pt (deg C): 185.86 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.55E-008 (Modified Grain method) Subcooled liquid VP: 7.43E-007 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): 0.8417 log Kow used: 4.82 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 172.28 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.49E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.473E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.82 (KowWin est) Log Kaw used: -7.215 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.035 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2711 Biowin2 (Non-Linear Model) : 0.0128 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9782 (months ) Biowin4 (Primary Survey Model) : 2.8693 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4943 Biowin6 (MITI Non-Linear Model): 0.0004 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7404 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): 9.91E-005 Pa (7.43E-007 mm Hg) Log Koa (Koawin est ): 12.035 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0303 Octanol/air (Koa) model: 0.266 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.522 Mackay model : 0.708 Octanol/air (Koa) model: 0.955 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 80.0899 E-12 cm3/molecule-sec Half-Life = 0.134 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.603 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec Half-Life = 6.549 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 0.615 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.597E+004 Log Koc: 4.203 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 = 3.010 (BCF = 1023) log Kow used: 4.82 (estimated) Volatilization from Water: Henry LC: 1.49E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.901E+005 hours (2.875E+004 days) Half-Life from Model Lake : 7.528E+006 hours (3.137E+005 days) Removal In Wastewater Treatment: Total removal: 71.19 percent Total biodegradation: 0.63 percent Total sludge adsorption: 70.56 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 0.0123 3.14 1000 Water 7.38 1.44e+003 1000 Soil 77.5 2.88e+003 1000 Sediment 15.1 1.3e+004 0 Persistence Time: 2.98e+003 hr
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