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1-{[3-(Dimethylamino)propyl]amino}-3-propylpyrido[1,2-a]benzimidazole-4-carbonitrile
CCCc1cc(n2c3ccccc3nc2c1C#N)NCCCN(C)C
InChI=1S/C20H25N5/c1-4-8-15-13-19(22-11-7-12-24(2)3)25-18-10-6-5-9-17(18)23-20(25)16(15)14-21/h5-6,9-10,13,22H,4,7-8,11-12H2,1-3H3
PNMMZDRRKIZMRU-UHFFFAOYSA-N
CSID:3517355, http://www.chemspider.com/Chemical-Structure.3517355.html (accessed 17:30, May 19, 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) = 5.02 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 530.70 (Adapted Stein & Brown method) Melting Pt (deg C): 226.94 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.1E-011 (Modified Grain method) Subcooled liquid VP: 4.55E-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): 0.1666 log Kow used: 5.02 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.4376 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.81E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.213E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.02 (KowWin est) Log Kaw used: -14.940 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.960 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5105 Biowin2 (Non-Linear Model) : 0.3399 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9109 (months ) Biowin4 (Primary Survey Model) : 2.8336 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2724 Biowin6 (MITI Non-Linear Model): 0.0012 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2503 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): 6.07E-007 Pa (4.55E-009 mm Hg) Log Koa (Koawin est ): 19.960 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.95 Octanol/air (Koa) model: 2.24E+007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.994 Mackay model : 0.997 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 105.6530 E-12 cm3/molecule-sec Half-Life = 0.101 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.215 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7.951E+004 Log Koc: 4.900 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 = 3.169 (BCF = 1475) log Kow used: 5.02 (estimated) Volatilization from Water: Henry LC: 2.81E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.816E+013 hours (1.59E+012 days) Half-Life from Model Lake : 4.163E+014 hours (1.735E+013 days) Removal In Wastewater Treatment: Total removal: 78.33 percent Total biodegradation: 0.68 percent Total sludge adsorption: 77.64 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 3.19e-008 2.43 1000 Water 6.08 1.44e+003 1000 Soil 74.5 2.88e+003 1000 Sediment 19.4 1.3e+004 0 Persistence Time: 3.53e+003 hr
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