Try beta.chemspider
3-(2,4-Dichlorobenzyl)-8-(3-hydroxypropyl)-1,7-dimethyl-1H-imidazo[2,1-f]purine-2,4(3H,8H)-dione
Cc1cn2c3c(nc2n1CCCO)n(c(=O)n(c3=O)Cc4ccc(cc4Cl)Cl)C
InChI=1S/C19H19Cl2N5O3/c1-11-9-25-15-16(22-18(25)24(11)6-3-7-27)23(2)19(29)26(17(15)28)10-12-4-5-13(20)8-14(12)21/h4-5,8-9,27H,3,6-7,10H2,1-2H3
BTIAHSNRPDNCPB-UHFFFAOYSA-N
CSID:11102177, http://www.chemspider.com/Chemical-Structure.11102177.html (accessed 02:01, Jul 8, 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) = 3.81 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 685.21 (Adapted Stein & Brown method) Melting Pt (deg C): 299.11 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.47E-019 (Modified Grain method) Subcooled liquid VP: 2.82E-016 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): 1.037 log Kow used: 3.81 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.75289 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.62E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.364E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.81 (KowWin est) Log Kaw used: -16.830 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.640 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3889 Biowin2 (Non-Linear Model) : 0.0040 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9092 (months ) Biowin4 (Primary Survey Model) : 2.9500 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2421 Biowin6 (MITI Non-Linear Model): 0.0006 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5981 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): 3.76E-014 Pa (2.82E-016 mm Hg) Log Koa (Koawin est ): 20.640 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.98E+007 Octanol/air (Koa) model: 1.07E+008 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 = 15.4452 E-12 cm3/molecule-sec Half-Life = 0.693 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 8.310 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 : 143.3 Log Koc: 2.156 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 = 1.580 (BCF = 38.06) log Kow used: 3.81 (estimated) Volatilization from Water: Henry LC: 3.62E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.374E+015 hours (1.406E+014 days) Half-Life from Model Lake : 3.681E+016 hours (1.534E+015 days) Removal In Wastewater Treatment: Total removal: 22.20 percent Total biodegradation: 0.26 percent Total sludge adsorption: 21.94 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 0.0114 16.6 1000 Water 8.88 1.44e+003 1000 Soil 89.4 2.88e+003 1000 Sediment 1.67 1.3e+004 0 Persistence Time: 2.83e+003 hr
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