Try beta.chemspider
1-Isobutyl-1H-imidazo[4,5-c]quinolin-4-amine
CC(C)Cn1cnc2c1c3ccccc3nc2N
InChI=1S/C14H16N4/c1-9(2)7-18-8-16-12-13(18)10-5-3-4-6-11(10)17-14(12)15/h3-6,8-9H,7H2,1-2H3,(H2,15,17)
DOUYETYNHWVLEO-UHFFFAOYSA-N
CSID:51809, http://www.chemspider.com/Chemical-Structure.51809.html (accessed 07:30, Apr 25, 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) = 3.06 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 452.58 (Adapted Stein & Brown method) Melting Pt (deg C): 190.45 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.82E-009 (Modified Grain method) Subcooled liquid VP: 4.24E-007 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): 5.095 log Kow used: 3.06 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6255.1 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 : 8.26E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.853E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.06 (KowWin est) Log Kaw used: -10.471 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.531 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3994 Biowin2 (Non-Linear Model) : 0.0902 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5332 (weeks-months) Biowin4 (Primary Survey Model) : 3.3926 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1198 Biowin6 (MITI Non-Linear Model): 0.0093 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2179 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): 5.65E-005 Pa (4.24E-007 mm Hg) Log Koa (Koawin est ): 13.531 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0531 Octanol/air (Koa) model: 8.34 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.657 Mackay model : 0.809 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 114.2851 E-12 cm3/molecule-sec Half-Life = 0.094 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.123 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.733 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.843E+004 Log Koc: 4.266 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 = 1.653 (BCF = 45.02) log Kow used: 3.06 (estimated) Volatilization from Water: Henry LC: 8.26E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.099E+009 hours (4.578E+007 days) Half-Life from Model Lake : 1.199E+010 hours (4.995E+008 days) Removal In Wastewater Treatment: Total removal: 6.23 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.11 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 2.3e-005 2.25 1000 Water 12.6 900 1000 Soil 87 1.8e+003 1000 Sediment 0.329 8.1e+003 0 Persistence Time: 1.79e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight