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8-(2-Methoxyethyl)-1,6,7-trimethyl-3-pentyl-1H-imidazo[2,1-f]purine-2,4(3H,8H)-dione
CCCCCn1c(=O)c2c(nc3n2c(c(n3CCOC)C)C)n(c1=O)C
InChI=1S/C18H27N5O3/c1-6-7-8-9-22-16(24)14-15(20(4)18(22)25)19-17-21(10-11-26-5)12(2)13(3)23(14)17/h6-11H2,1-5H3
OZSXQYHVYFDFLZ-UHFFFAOYSA-N
CSID:11173898, http://www.chemspider.com/Chemical-Structure.11173898.html (accessed 11:48, May 14, 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) = 3.53 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 590.28 (Adapted Stein & Brown method) Melting Pt (deg C): 254.77 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.13E-013 (Modified Grain method) Subcooled liquid VP: 1.32E-010 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): 5.19 log Kow used: 3.53 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.8049 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.74E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.774E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.53 (KowWin est) Log Kaw used: -12.560 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.090 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4464 Biowin2 (Non-Linear Model) : 0.0730 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5426 (weeks-months) Biowin4 (Primary Survey Model) : 3.4500 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0220 Biowin6 (MITI Non-Linear Model): 0.0087 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5652 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): 1.76E-008 Pa (1.32E-010 mm Hg) Log Koa (Koawin est ): 16.090 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 170 Octanol/air (Koa) model: 3.02E+003 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 = 25.4090 E-12 cm3/molecule-sec Half-Life = 0.421 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.051 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 : 46.76 Log Koc: 1.670 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 = 2.017 (BCF = 104.1) log Kow used: 3.53 (estimated) Volatilization from Water: Henry LC: 6.74E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.649E+011 hours (6.872E+009 days) Half-Life from Model Lake : 1.799E+012 hours (7.496E+010 days) Removal In Wastewater Treatment: Total removal: 13.73 percent Total biodegradation: 0.19 percent Total sludge adsorption: 13.54 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 0.000579 10.1 1000 Water 11.6 900 1000 Soil 87.5 1.8e+003 1000 Sediment 0.9 8.1e+003 0 Persistence Time: 1.84e+003 hr
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