Try beta.chemspider
- Double-bond stereo
2-[(4-Methoxyphenyl)amino]-3-{(E)-[(4-methoxyphenyl)imino]methyl}-9-methyl-4H-pyrido[1,2-a]pyrimidin-4-one
Cc1cccn2c1nc(c(c2=O)/C=N/c3ccc(cc3)OC)Nc4ccc(cc4)OC
InChI=1S/C24H22N4O3/c1-16-5-4-14-28-23(16)27-22(26-18-8-12-20(31-3)13-9-18)21(24(28)29)15-25-17-6-10-19(30-2)11-7-17/h4-15,26H,1-3H3/b25-15+
VDGQXKWXVLQOTI-MFKUBSTISA-N
CSID:1145699, http://www.chemspider.com/Chemical-Structure.1145699.html (accessed 10:48, May 21, 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) = 2.91 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 580.09 (Adapted Stein & Brown method) Melting Pt (deg C): 250.01 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.7E-013 (Modified Grain method) Subcooled liquid VP: 2.43E-010 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): 8.14 log Kow used: 2.91 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.4453 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Schiff Bases Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.99E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.829E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.91 (KowWin est) Log Kaw used: -12.486 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.396 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7904 Biowin2 (Non-Linear Model) : 0.9171 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9779 (months ) Biowin4 (Primary Survey Model) : 3.5011 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1266 Biowin6 (MITI Non-Linear Model): 0.0022 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0422 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): 3.24E-008 Pa (2.43E-010 mm Hg) Log Koa (Koawin est ): 15.396 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 92.6 Octanol/air (Koa) model: 611 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 = 198.0842 E-12 cm3/molecule-sec Half-Life = 0.054 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.648 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 6.402500 E-17 cm3/molecule-sec Half-Life = 0.179 Days (at 7E11 mol/cm3) Half-Life = 4.296 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 : 2.493E+005 Log Koc: 5.397 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 = 1.541 (BCF = 34.76) log Kow used: 2.91 (estimated) Volatilization from Water: Henry LC: 7.99E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.492E+011 hours (6.216E+009 days) Half-Life from Model Lake : 1.627E+012 hours (6.781E+010 days) Removal In Wastewater Treatment: Total removal: 4.99 percent Total biodegradation: 0.12 percent Total sludge adsorption: 4.88 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 0.000252 0.996 1000 Water 11.2 1.44e+003 1000 Soil 88.6 2.88e+003 1000 Sediment 0.228 1.3e+004 0 Persistence Time: 2.62e+003 hr
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