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1-Amino-3-(3-methoxy-4-propoxyphenyl)pyrido[1,2-a]benzimidazole-2,4-dicarbonitrile
CCCOc1ccc(cc1OC)c2c(c(n3c4ccccc4nc3c2C#N)N)C#N
InChI=1S/C23H19N5O2/c1-3-10-30-19-9-8-14(11-20(19)29-2)21-15(12-24)22(26)28-18-7-5-4-6-17(18)27-23(28)16(21)13-25/h4-9,11H,3,10,26H2,1-2H3
DKQFTLCNOHGUNS-UHFFFAOYSA-N
CSID:4179314, http://www.chemspider.com/Chemical-Structure.4179314.html (accessed 16:06, Jun 15, 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) = 4.70 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 663.01 (Adapted Stein & Brown method) Melting Pt (deg C): 288.75 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.91E-015 (Modified Grain method) Subcooled liquid VP: 1.62E-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): 0.01304 log Kow used: 4.70 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0084669 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.45E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.660E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.70 (KowWin est) Log Kaw used: -17.851 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.551 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2024 Biowin2 (Non-Linear Model) : 0.9999 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9049 (months ) Biowin4 (Primary Survey Model) : 3.1898 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0630 Biowin6 (MITI Non-Linear Model): 0.0049 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1391 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): 2.16E-010 Pa (1.62E-012 mm Hg) Log Koa (Koawin est ): 22.551 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.39E+004 Octanol/air (Koa) model: 8.73E+009 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 = 30.0670 E-12 cm3/molecule-sec Half-Life = 0.356 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.269 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 2.711E+005 Log Koc: 5.433 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 = 2.917 (BCF = 826) log Kow used: 4.70 (estimated) Volatilization from Water: Henry LC: 3.45E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.383E+016 hours (1.41E+015 days) Half-Life from Model Lake : 3.691E+017 hours (1.538E+016 days) Removal In Wastewater Treatment: Total removal: 65.98 percent Total biodegradation: 0.60 percent Total sludge adsorption: 65.39 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 1.7e-007 8.54 1000 Water 7.17 1.44e+003 1000 Soil 81.6 2.88e+003 1000 Sediment 11.2 1.3e+004 0 Persistence Time: 3.22e+003 hr
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