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N-{3-[Cyclohexyl(methyl)amino]propyl}-2-[(3,5-dimethylphenyl)amino]-4-quinolinecarboxamide
Cc1cc(cc(c1)Nc2cc(c3ccccc3n2)C(=O)NCCCN(C)C4CCCCC4)C
InChI=1S/C28H36N4O/c1-20-16-21(2)18-22(17-20)30-27-19-25(24-12-7-8-13-26(24)31-27)28(33)29-14-9-15-32(3)23-10-5-4-6-11-23/h7-8,12-13,16-19,23H,4-6,9-11,14-15H2,1-3H3,(H,29,33)(H,30,31)
OGTANSUXLIDPDX-UHFFFAOYSA-N
CSID:13121995, http://www.chemspider.com/Chemical-Structure.13121995.html (accessed 09:16, May 13, 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) = 6.85 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 632.19 (Adapted Stein & Brown method) Melting Pt (deg C): 274.35 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.89E-014 (Modified Grain method) Subcooled liquid VP: 1.06E-011 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): 0.002292 log Kow used: 6.85 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.0069 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.34E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.824E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.85 (KowWin est) Log Kaw used: -17.019 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 23.869 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4164 Biowin2 (Non-Linear Model) : 0.0269 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6229 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8782 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3181 Biowin6 (MITI Non-Linear Model): 0.0005 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.1537 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): 1.41E-009 Pa (1.06E-011 mm Hg) Log Koa (Koawin est ): 23.869 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.12E+003 Octanol/air (Koa) model: 1.82E+011 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 403.9968 E-12 cm3/molecule-sec Half-Life = 0.026 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 19.062 Min 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 : 9.006E+005 Log Koc: 5.955 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 = 4.572 (BCF = 3.731e+004) log Kow used: 6.85 (estimated) Volatilization from Water: Henry LC: 2.34E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.276E+015 hours (2.198E+014 days) Half-Life from Model Lake : 5.756E+016 hours (2.398E+015 days) Removal In Wastewater Treatment: Total removal: 93.77 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.99 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 3.56e-008 0.636 1000 Water 0.688 4.32e+003 1000 Soil 54 8.64e+003 1000 Sediment 45.4 3.89e+004 0 Persistence Time: 1.46e+004 hr
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