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4-Methyl-N-[(2-methyl-1H-indol-3-yl)(2-pyridinyl)methyl]-2-pyridinamine
Cc1ccnc(c1)NC(c2ccccn2)c3c([nH]c4c3cccc4)C
InChI=1S/C21H20N4/c1-14-10-12-23-19(13-14)25-21(18-9-5-6-11-22-18)20-15(2)24-17-8-4-3-7-16(17)20/h3-13,21,24H,1-2H3,(H,23,25)
OJJVDGXAVUMNAV-UHFFFAOYSA-N
CSID:2858509, http://www.chemspider.com/Chemical-Structure.2858509.html (accessed 23:50, May 9, 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) = 4.09 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 497.97 (Adapted Stein & Brown method) Melting Pt (deg C): 211.65 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.21E-010 (Modified Grain method) Subcooled liquid VP: 3.09E-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): 53.87 log Kow used: 4.09 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7.036 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.34E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.575E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.09 (KowWin est) Log Kaw used: -15.418 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.508 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1576 Biowin2 (Non-Linear Model) : 0.0034 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7604 (months ) Biowin4 (Primary Survey Model) : 3.0910 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3260 Biowin6 (MITI Non-Linear Model): 0.0010 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0802 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): 4.12E-006 Pa (3.09E-008 mm Hg) Log Koa (Koawin est ): 19.508 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.728 Octanol/air (Koa) model: 7.91E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.963 Mackay model : 0.983 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 240.3238 E-12 cm3/molecule-sec Half-Life = 0.045 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.534 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.973 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.659E+006 Log Koc: 6.220 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 = 2.447 (BCF = 279.8) log Kow used: 4.09 (estimated) Volatilization from Water: Henry LC: 9.34E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.136E+014 hours (4.733E+012 days) Half-Life from Model Lake : 1.239E+015 hours (5.164E+013 days) Removal In Wastewater Treatment: Total removal: 34.34 percent Total biodegradation: 0.35 percent Total sludge adsorption: 33.98 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 1.77e-009 1.07 1000 Water 8.37 1.44e+003 1000 Soil 88.5 2.88e+003 1000 Sediment 3.13 1.3e+004 0 Persistence Time: 2.95e+003 hr
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