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1-{[3-(Dimethylamino)propyl]amino}-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
Cc1cc(n2c3ccccc3nc2c1C#N)NCCCN(C)C
InChI=1S/C18H21N5/c1-13-11-17(20-9-6-10-22(2)3)23-16-8-5-4-7-15(16)21-18(23)14(13)12-19/h4-5,7-8,11,20H,6,9-10H2,1-3H3
MZGDYPYPJYRXIN-UHFFFAOYSA-N
CSID:2149087, http://www.chemspider.com/Chemical-Structure.2149087.html (accessed 15:56, May 2, 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) = 4.04 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 507.49 (Adapted Stein & Brown method) Melting Pt (deg C): 216.10 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.63E-010 (Modified Grain method) Subcooled liquid VP: 1.77E-008 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): 1.686 log Kow used: 4.04 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 48.223 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 : 1.60E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.910E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.04 (KowWin est) Log Kaw used: -15.184 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.224 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5239 Biowin2 (Non-Linear Model) : 0.4341 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9729 (months ) Biowin4 (Primary Survey Model) : 2.8741 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1416 Biowin6 (MITI Non-Linear Model): 0.0026 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4467 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): 2.36E-006 Pa (1.77E-008 mm Hg) Log Koa (Koawin est ): 19.224 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.27 Octanol/air (Koa) model: 4.11E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.979 Mackay model : 0.99 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 103.6585 E-12 cm3/molecule-sec Half-Life = 0.103 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.238 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.984 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.231E+004 Log Koc: 4.348 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 = 2.412 (BCF = 258.5) log Kow used: 4.04 (estimated) Volatilization from Water: Henry LC: 1.6E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.416E+013 hours (2.673E+012 days) Half-Life from Model Lake : 6.999E+014 hours (2.916E+013 days) Removal In Wastewater Treatment: Total removal: 31.92 percent Total biodegradation: 0.34 percent Total sludge adsorption: 31.59 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 5.36e-009 2.48 1000 Water 8.44 1.44e+003 1000 Soil 88.8 2.88e+003 1000 Sediment 2.79 1.3e+004 0 Persistence Time: 2.94e+003 hr
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