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1-[(4-Ethoxyphenyl)amino]-3-methyl-2-(3-methylbutyl)pyrido[1,2-a]benzimidazole-4-carbonitrile
CCOc1ccc(cc1)Nc2c(c(c(c3n2c4ccccc4n3)C#N)C)CCC(C)C
InChI=1S/C26H28N4O/c1-5-31-20-13-11-19(12-14-20)28-25-21(15-10-17(2)3)18(4)22(16-27)26-29-23-8-6-7-9-24(23)30(25)26/h6-9,11-14,17,28H,5,10,15H2,1-4H3
SVSDXZOYLIBOIG-UHFFFAOYSA-N
CSID:2589289, http://www.chemspider.com/Chemical-Structure.2589289.html (accessed 18:05, May 7, 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) = 8.28 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 608.62 (Adapted Stein & Brown method) Melting Pt (deg C): 263.34 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.08E-013 (Modified Grain method) Subcooled liquid VP: 4.39E-011 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): 9.128e-006 log Kow used: 8.28 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 9.8027e-005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.23E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.422E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 8.28 (KowWin est) Log Kaw used: -13.299 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.579 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8656 Biowin2 (Non-Linear Model) : 0.9641 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8624 (months ) Biowin4 (Primary Survey Model) : 3.0190 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3051 Biowin6 (MITI Non-Linear Model): 0.0008 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8733 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): 5.85E-009 Pa (4.39E-011 mm Hg) Log Koa (Koawin est ): 21.579 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 513 Octanol/air (Koa) model: 9.31E+008 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 = 177.7462 E-12 cm3/molecule-sec Half-Life = 0.060 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.722 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 : 3.212E+005 Log Koc: 5.507 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 = 3.054 (BCF = 1132) log Kow used: 8.28 (estimated) Volatilization from Water: Henry LC: 1.23E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.668E+011 hours (4.028E+010 days) Half-Life from Model Lake : 1.055E+013 hours (4.395E+011 days) Removal In Wastewater Treatment: Total removal: 94.03 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.25 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 9.77e-005 1.44 1000 Water 1.16 1.44e+003 1000 Soil 42.1 2.88e+003 1000 Sediment 56.8 1.3e+004 0 Persistence Time: 6.23e+003 hr
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