Try beta.chemspider
8-Cyclopentyl-1,6,7-trimethyl-3-(3-methylbenzyl)-1H-imidazo[2,1-f]purine-2,4(3H,8H)-dione
Cc1cccc(c1)Cn2c(=O)c3c(nc4n3c(c(n4C5CCCC5)C)C)n(c2=O)C
InChI=1S/C23H27N5O2/c1-14-8-7-9-17(12-14)13-26-21(29)19-20(25(4)23(26)30)24-22-27(18-10-5-6-11-18)15(2)16(3)28(19)22/h7-9,12,18H,5-6,10-11,13H2,1-4H3
ZVNPAATWQNLBFO-UHFFFAOYSA-N
CSID:4997639, http://www.chemspider.com/Chemical-Structure.4997639.html (accessed 04:58, May 22, 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) = 5.87 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 654.87 (Adapted Stein & Brown method) Melting Pt (deg C): 284.94 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.51E-015 (Modified Grain method) Subcooled liquid VP: 2.66E-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): 0.02774 log Kow used: 5.87 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0090062 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.70E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.735E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.87 (KowWin est) Log Kaw used: -12.158 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.028 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7190 Biowin2 (Non-Linear Model) : 0.2682 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0807 (months ) Biowin4 (Primary Survey Model) : 3.0586 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2979 Biowin6 (MITI Non-Linear Model): 0.0009 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1885 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): 3.55E-010 Pa (2.66E-012 mm Hg) Log Koa (Koawin est ): 18.028 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.46E+003 Octanol/air (Koa) model: 2.62E+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 = 27.5599 E-12 cm3/molecule-sec Half-Life = 0.388 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.657 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 = 3.822 (BCF = 6635) log Kow used: 5.87 (estimated) Volatilization from Water: Henry LC: 1.7E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.927E+010 hours (2.886E+009 days) Half-Life from Model Lake : 7.556E+011 hours (3.148E+010 days) Removal In Wastewater Treatment: Total removal: 91.51 percent Total biodegradation: 0.76 percent Total sludge adsorption: 90.75 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 0.0223 9.31 1000 Water 2.89 1.44e+003 1000 Soil 49.9 2.88e+003 1000 Sediment 47.2 1.3e+004 0 Persistence Time: 4.62e+003 hr
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