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6-Amino-4-[2-(4-methylphenyl)ethyl]-1,5-dihydro-8H-imidazo[4,5-g]quinazolin-8-one
Cc1ccc(cc1)CCc2c3c(cc4c2nc[nH]4)c(=O)nc([nH]3)N
InChI=1S/C18H17N5O/c1-10-2-4-11(5-3-10)6-7-12-15-13(17(24)23-18(19)22-15)8-14-16(12)21-9-20-14/h2-5,8-9H,6-7H2,1H3,(H,20,21)(H3,19,22,23,24)
SPVJRTJUEVXOMS-UHFFFAOYSA-N
CSID:4484212, http://www.chemspider.com/Chemical-Structure.4484212.html (accessed 18:23, 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) = 2.70 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 683.71 (Adapted Stein & Brown method) Melting Pt (deg C): 298.41 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.06E-016 (Modified Grain method) Subcooled liquid VP: 4.55E-013 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): 46.64 log Kow used: 2.70 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 639.1 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.34E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.658E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.70 (KowWin est) Log Kaw used: -16.865 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.565 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5258 Biowin2 (Non-Linear Model) : 0.1542 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1339 (months ) Biowin4 (Primary Survey Model) : 3.0730 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4163 Biowin6 (MITI Non-Linear Model): 0.0008 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6297 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): 6.07E-011 Pa (4.55E-013 mm Hg) Log Koa (Koawin est ): 19.565 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.95E+004 Octanol/air (Koa) model: 9.02E+006 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 = 229.6352 E-12 cm3/molecule-sec Half-Life = 0.047 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.559 Hrs 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 : 3.85E+005 Log Koc: 5.585 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 = 1.380 (BCF = 23.97) log Kow used: 2.70 (estimated) Volatilization from Water: Henry LC: 3.34E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.133E+015 hours (1.305E+014 days) Half-Life from Model Lake : 3.417E+016 hours (1.424E+015 days) Removal In Wastewater Treatment: Total removal: 3.81 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.70 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 7.93e-006 1.12 1000 Water 12.6 1.44e+003 1000 Soil 87.2 2.88e+003 1000 Sediment 0.162 1.3e+004 0 Persistence Time: 2.52e+003 hr
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