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1-(Cyclopentylamino)-3-propylpyrido[1,2-a]benzimidazole-4-carbonitrile
CCCc1cc(n2c3ccccc3nc2c1C#N)NC4CCCC4
InChI=1S/C20H22N4/c1-2-7-14-12-19(22-15-8-3-4-9-15)24-18-11-6-5-10-17(18)23-20(24)16(14)13-21/h5-6,10-12,15,22H,2-4,7-9H2,1H3
CDOJAVIKJSMQMX-UHFFFAOYSA-N
CSID:725077, http://www.chemspider.com/Chemical-Structure.725077.html (accessed 13:40, 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) = 6.61 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 523.52 (Adapted Stein & Brown method) Melting Pt (deg C): 223.58 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.19E-011 (Modified Grain method) Subcooled liquid VP: 6.94E-009 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): 0.0009059 log Kow used: 6.61 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.11533 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.41E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.400E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.61 (KowWin est) Log Kaw used: -11.744 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.354 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7239 Biowin2 (Non-Linear Model) : 0.8583 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2033 (months ) Biowin4 (Primary Survey Model) : 3.1462 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1946 Biowin6 (MITI Non-Linear Model): 0.0027 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5349 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): 9.25E-007 Pa (6.94E-009 mm Hg) Log Koa (Koawin est ): 18.354 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.24 Octanol/air (Koa) model: 5.55E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.992 Mackay model : 0.996 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 35.4290 E-12 cm3/molecule-sec Half-Life = 0.302 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.623 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.485E+004 Log Koc: 4.395 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 = 4.393 (BCF = 2.473e+004) log Kow used: 6.61 (estimated) Volatilization from Water: Henry LC: 4.41E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.369E+010 hours (9.871E+008 days) Half-Life from Model Lake : 2.584E+011 hours (1.077E+010 days) Removal In Wastewater Treatment: Total removal: 93.57 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.79 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 1.92e-005 7.25 1000 Water 1.5 1.44e+003 1000 Soil 44.4 2.88e+003 1000 Sediment 54.1 1.3e+004 0 Persistence Time: 5.92e+003 hr
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