3,4-Dimethyl-3H-imidazo[4,5-f]quinolin-2-amine
Cc1cc2c(cccn2)c3c1n(c(n3)N)C
InChI=1S/C12H12N4/c1-7-6-9-8(4-3-5-14-9)10-11(7)16(2)12(13)15-10/h3-6H,1-2H3,(H2,13,15)
GMGWMIJIGUYNAY-UHFFFAOYSA-N
CSID:56075, http://www.chemspider.com/Chemical-Structure.56075.html (accessed 13:29, Mar 29, 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) = 2.12 Log Kow (Exper. database match) = 1.98 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 436.37 (Adapted Stein & Brown method) Melting Pt (deg C): 182.87 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.41E-008 (Modified Grain method) Subcooled liquid VP: 1.07E-006 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): 59.8 log Kow used: 1.98 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 40158 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 : 3.90E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.126E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.98 (exp database) Log Kaw used: -10.797 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.777 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4674 Biowin2 (Non-Linear Model) : 0.2083 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5203 (weeks-months) Biowin4 (Primary Survey Model) : 3.3646 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0023 Biowin6 (MITI Non-Linear Model): 0.0176 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2748 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): 0.000143 Pa (1.07E-006 mm Hg) Log Koa (Koawin est ): 12.777 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.021 Octanol/air (Koa) model: 1.47 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.432 Mackay model : 0.627 Octanol/air (Koa) model: 0.992 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 34.2987 E-12 cm3/molecule-sec Half-Life = 0.312 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.742 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.529 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5532 Log Koc: 3.743 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 = 0.825 (BCF = 6.677) log Kow used: 1.98 (expkow database) Volatilization from Water: Henry LC: 3.9E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.187E+009 hours (9.113E+007 days) Half-Life from Model Lake : 2.386E+010 hours (9.942E+008 days) Removal In Wastewater Treatment: Total removal: 2.23 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.13 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 7.64e-006 7.48 1000 Water 23.4 900 1000 Soil 76.5 1.8e+003 1000 Sediment 0.0882 8.1e+003 0 Persistence Time: 1.41e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight