Try beta.chemspider
3-(4-Chlorobenzyl)-8-cyclopentyl-1,6,7-trimethyl-1H-imidazo[2,1-f]purine-2,4(3H,8H)-dione
Cc1c(n(c2n1c3c(n2)n(c(=O)n(c3=O)Cc4ccc(cc4)Cl)C)C5CCCC5)C
InChI=1S/C22H24ClN5O2/c1-13-14(2)28-18-19(24-21(28)27(13)17-6-4-5-7-17)25(3)22(30)26(20(18)29)12-15-8-10-16(23)11-9-15/h8-11,17H,4-7,12H2,1-3H3
PWZUGJPUFUBNMR-UHFFFAOYSA-N
CSID:21033012, http://www.chemspider.com/Chemical-Structure.21033012.html (accessed 19:57, Apr 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) = 5.97 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 661.96 (Adapted Stein & Brown method) Melting Pt (deg C): 288.26 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.07E-015 (Modified Grain method) Subcooled liquid VP: 1.72E-012 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): 0.01709 log Kow used: 5.97 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0064475 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.14E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.772E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.97 (KowWin est) Log Kaw used: -12.332 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.302 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4722 Biowin2 (Non-Linear Model) : 0.0201 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9039 (months ) Biowin4 (Primary Survey Model) : 2.9323 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3939 Biowin6 (MITI Non-Linear Model): 0.0003 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2190 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): 2.29E-010 Pa (1.72E-012 mm Hg) Log Koa (Koawin est ): 18.302 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.31E+004 Octanol/air (Koa) model: 4.92E+005 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 = 16.4465 E-12 cm3/molecule-sec Half-Life = 0.650 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 7.804 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 : 9307 Log Koc: 3.969 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 = 3.897 (BCF = 7883) log Kow used: 5.97 (estimated) Volatilization from Water: Henry LC: 1.14E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.059E+011 hours (4.411E+009 days) Half-Life from Model Lake : 1.155E+012 hours (4.812E+010 days) Removal In Wastewater Treatment: Total removal: 92.02 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.25 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 0.0241 15.6 1000 Water 2.57 1.44e+003 1000 Soil 48.9 2.88e+003 1000 Sediment 48.6 1.3e+004 0 Persistence Time: 4.89e+003 hr
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