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1-(4-Amino-1H-imidazo[4,5-c]quinolin-1-yl)-2-methyl-2-propanol
CC(C)(Cn1cnc2c1c3ccccc3nc2N)O
InChI=1S/C14H16N4O/c1-14(2,19)7-18-8-16-11-12(18)9-5-3-4-6-10(9)17-13(11)15/h3-6,8,19H,7H2,1-2H3,(H2,15,17)
CNBOKXFMODKQCT-UHFFFAOYSA-N
CSID:115616, http://www.chemspider.com/Chemical-Structure.115616.html (accessed 23:52, Jun 3, 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) = 1.55 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 482.27 (Adapted Stein & Brown method) Melting Pt (deg C): 204.32 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.21E-012 (Modified Grain method) Subcooled liquid VP: 6.47E-010 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): 79.75 log Kow used: 1.55 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.7277e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.02E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.472E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.55 (KowWin est) Log Kaw used: -14.908 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.458 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2078 Biowin2 (Non-Linear Model) : 0.0139 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2857 (weeks-months) Biowin4 (Primary Survey Model) : 3.2161 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0491 Biowin6 (MITI Non-Linear Model): 0.0096 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3863 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): 8.63E-008 Pa (6.47E-010 mm Hg) Log Koa (Koawin est ): 16.458 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 34.8 Octanol/air (Koa) model: 7.05E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 115.1383 E-12 cm3/molecule-sec Half-Life = 0.093 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.115 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 795.9 Log Koc: 2.901 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 = 0.497 (BCF = 3.137) log Kow used: 1.55 (estimated) Volatilization from Water: Henry LC: 3.02E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.104E+013 hours (1.293E+012 days) Half-Life from Model Lake : 3.386E+014 hours (1.411E+013 days) Removal In Wastewater Treatment: Total removal: 1.99 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.90 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 6.3e-007 2.23 1000 Water 31.9 900 1000 Soil 68 1.8e+003 1000 Sediment 0.083 8.1e+003 0 Persistence Time: 1.21e+003 hr
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