Try beta.chemspider
3-(3-Hydroxypropyl)-1,6,7-trimethyl-8-(4-phenoxyphenyl)-1H-imidazo[2,1-f]purine-2,4(3H,8H)-dione
Cc1c(n2c3c(nc2n1c4ccc(cc4)Oc5ccccc5)n(c(=O)n(c3=O)CCCO)C)C
InChI=1S/C25H25N5O4/c1-16-17(2)30-21-22(27(3)25(33)28(23(21)32)14-7-15-31)26-24(30)29(16)18-10-12-20(13-11-18)34-19-8-5-4-6-9-19/h4-6,8-13,31H,7,14-15H2,1-3H3
VIGJEVJEKSQZMY-UHFFFAOYSA-N
CSID:4045280, http://www.chemspider.com/Chemical-Structure.4045280.html (accessed 21:02, Apr 26, 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) = 4.63 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 751.06 (Adapted Stein & Brown method) Melting Pt (deg C): 329.87 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.26E-022 (Modified Grain method) Subcooled liquid VP: 2.05E-018 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): 0.1466 log Kow used: 4.63 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.15468 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.35E-023 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.988E-021 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.63 (KowWin est) Log Kaw used: -20.863 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 25.493 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0573 Biowin2 (Non-Linear Model) : 0.9436 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1601 (months ) Biowin4 (Primary Survey Model) : 3.2606 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0100 Biowin6 (MITI Non-Linear Model): 0.0046 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2390 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): 2.73E-016 Pa (2.05E-018 mm Hg) Log Koa (Koawin est ): 25.493 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.1E+010 Octanol/air (Koa) model: 7.64E+012 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 = 24.1698 E-12 cm3/molecule-sec Half-Life = 0.443 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.310 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 : 776.3 Log Koc: 2.890 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 = 2.215 (BCF = 163.9) log Kow used: 4.63 (estimated) Volatilization from Water: Henry LC: 3.35E-023 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.742E+019 hours (1.559E+018 days) Half-Life from Model Lake : 4.083E+020 hours (1.701E+019 days) Removal In Wastewater Treatment: Total removal: 62.65 percent Total biodegradation: 0.57 percent Total sludge adsorption: 62.08 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 0.000172 10.6 1000 Water 7.37 1.44e+003 1000 Soil 82.8 2.88e+003 1000 Sediment 9.82 1.3e+004 0 Persistence Time: 3.17e+003 hr
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