Try beta.chemspider
Methyl 3-[4-cyano-3-methyl-1-(1-piperidinyl)pyrido[1,2-a]benzimidazol-2-yl]propanoate
Cc1c(c(n2c3ccccc3nc2c1C#N)N4CCCCC4)CCC(=O)OC
InChI=1S/C22H24N4O2/c1-15-16(10-11-20(27)28-2)22(25-12-6-3-7-13-25)26-19-9-5-4-8-18(19)24-21(26)17(15)14-23/h4-5,8-9H,3,6-7,10-13H2,1-2H3
PONKUMVXUVJVID-UHFFFAOYSA-N
CSID:930640, http://www.chemspider.com/Chemical-Structure.930640.html (accessed 17:55, May 1, 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) = 5.79 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 569.19 (Adapted Stein & Brown method) Melting Pt (deg C): 244.92 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.92E-012 (Modified Grain method) Subcooled liquid VP: 4.66E-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): 0.002046 log Kow used: 5.79 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.24139 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.35E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.648E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.79 (KowWin est) Log Kaw used: -13.258 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.048 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9536 Biowin2 (Non-Linear Model) : 0.9951 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0206 (months ) Biowin4 (Primary Survey Model) : 3.0433 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0898 Biowin6 (MITI Non-Linear Model): 0.0147 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5958 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): 6.21E-008 Pa (4.66E-010 mm Hg) Log Koa (Koawin est ): 19.048 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 48.3 Octanol/air (Koa) model: 2.74E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 66.8489 E-12 cm3/molecule-sec Half-Life = 0.160 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.920 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 : 4.34E+004 Log Koc: 4.637 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 8.515E-002 L/mol-sec Kb Half-Life at pH 8: 94.207 days Kb Half-Life at pH 7: 2.579 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.759 (BCF = 5738) log Kow used: 5.79 (estimated) Volatilization from Water: Henry LC: 1.35E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.415E+011 hours (3.506E+010 days) Half-Life from Model Lake : 9.18E+012 hours (3.825E+011 days) Removal In Wastewater Treatment: Total removal: 91.01 percent Total biodegradation: 0.76 percent Total sludge adsorption: 90.25 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 1.19e-005 3.84 1000 Water 2.98 1.44e+003 1000 Soil 54.2 2.88e+003 1000 Sediment 42.8 1.3e+004 0 Persistence Time: 4.85e+003 hr
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