Try beta.chemspider
Methyl (8-cyclopentyl-1,7-dimethyl-2,4-dioxo-1,2,4,8-tetrahydro-3H-imidazo[2,1-f]purin-3-yl)acetate
Cc1cn2c3c(nc2n1C4CCCC4)n(c(=O)n(c3=O)CC(=O)OC)C
InChI=1S/C17H21N5O4/c1-10-8-20-13-14(18-16(20)22(10)11-6-4-5-7-11)19(2)17(25)21(15(13)24)9-12(23)26-3/h8,11H,4-7,9H2,1-3H3
MJGFHUJORURVFM-UHFFFAOYSA-N
CSID:4965238, http://www.chemspider.com/Chemical-Structure.4965238.html (accessed 00:41, Jun 17, 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) = 3.11 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 596.90 (Adapted Stein & Brown method) Melting Pt (deg C): 257.86 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.54E-013 (Modified Grain method) Subcooled liquid VP: 8.89E-011 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): 12.16 log Kow used: 3.11 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 26.696 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Imides Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.23E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.850E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.11 (KowWin est) Log Kaw used: -12.473 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.583 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8058 Biowin2 (Non-Linear Model) : 0.9293 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4726 (weeks-months) Biowin4 (Primary Survey Model) : 3.4911 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1810 Biowin6 (MITI Non-Linear Model): 0.0250 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0330 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): 1.19E-008 Pa (8.89E-011 mm Hg) Log Koa (Koawin est ): 15.583 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 253 Octanol/air (Koa) model: 940 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 = 10.6180 E-12 cm3/molecule-sec Half-Life = 1.007 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 12.088 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 : 42.23 Log Koc: 1.626 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 6.079E-001 L/mol-sec Kb Half-Life at pH 8: 13.197 days Kb Half-Life at pH 7: 131.972 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.695 (BCF = 49.57) log Kow used: 3.11 (estimated) Volatilization from Water: Henry LC: 8.23E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.347E+011 hours (5.611E+009 days) Half-Life from Model Lake : 1.469E+012 hours (6.122E+010 days) Removal In Wastewater Treatment: Total removal: 6.74 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.61 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 0.0011 24.2 1000 Water 12.5 900 1000 Soil 87.2 1.8e+003 1000 Sediment 0.364 8.1e+003 0 Persistence Time: 1.79e+003 hr
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