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- Double-bond stereo
8-(2-Hydroxyethyl)-1,6,7-trimethyl-3-[(2E)-3-phenyl-2-propen-1-yl]-1H-imidazo[2,1-f]purine-2,4(3H,8H)-dione
Cc1c(n2c3c(nc2n1CCO)n(c(=O)n(c3=O)C/C=C/c4ccccc4)C)C
InChI=1S/C21H23N5O3/c1-14-15(2)26-17-18(22-20(26)24(14)12-13-27)23(3)21(29)25(19(17)28)11-7-10-16-8-5-4-6-9-16/h4-10,27H,11-13H2,1-3H3/b10-7+
HZTDLRLOHGKMQB-JXMROGBWSA-N
CSID:11162301, http://www.chemspider.com/Chemical-Structure.11162301.html (accessed 04:18, May 21, 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) = 3.34 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 674.59 (Adapted Stein & Brown method) Melting Pt (deg C): 294.15 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.26E-019 (Modified Grain method) Subcooled liquid VP: 6.2E-016 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): 4.789 log Kow used: 3.34 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.1475 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.99E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.750E-020 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.34 (KowWin est) Log Kaw used: -16.787 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.127 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9569 Biowin2 (Non-Linear Model) : 0.8186 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3642 (weeks-months) Biowin4 (Primary Survey Model) : 3.2788 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0092 Biowin6 (MITI Non-Linear Model): 0.0054 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1823 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): 8.27E-014 Pa (6.2E-016 mm Hg) Log Koa (Koawin est ): 20.127 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.63E+007 Octanol/air (Koa) model: 3.29E+007 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 = 72.8224 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 80.4224 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.763 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.596 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 6.825000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec [Trans-] Half-Life = 4.030 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 2.015 Hrs (at 7E11 mol/cm3) [Trans-isomer] 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 : 166.6 Log Koc: 2.222 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 = 1.222 (BCF = 16.67) log Kow used: 3.34 (estimated) Volatilization from Water: Henry LC: 3.99E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.907E+015 hours (1.211E+014 days) Half-Life from Model Lake : 3.171E+016 hours (1.321E+015 days) Removal In Wastewater Treatment: Total removal: 9.87 percent Total biodegradation: 0.16 percent Total sludge adsorption: 9.72 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 0.0083 1.88 1000 Water 12.5 900 1000 Soil 86.8 1.8e+003 1000 Sediment 0.623 8.1e+003 0 Persistence Time: 1.7e+003 hr
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