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1,7-Dimethyl-3-(2-methyl-2-propen-1-yl)-9-(2-phenylethyl)-6,7,8,9-tetrahydropyrimido[2,1-f]purine-2,4(1H,3H)-dione
CC1Cn2c3c(nc2N(C1)CCc4ccccc4)n(c(=O)n(c3=O)CC(=C)C)C
InChI=1S/C22H27N5O2/c1-15(2)12-27-20(28)18-19(24(4)22(27)29)23-21-25(13-16(3)14-26(18)21)11-10-17-8-6-5-7-9-17/h5-9,16H,1,10-14H2,2-4H3
QQDVRUFRQFTUKZ-UHFFFAOYSA-N
CSID:2414039, http://www.chemspider.com/Chemical-Structure.2414039.html (accessed 14:47, Jun 16, 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) = 5.28 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 620.39 (Adapted Stein & Brown method) Melting Pt (deg C): 268.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.52E-014 (Modified Grain method) Subcooled liquid VP: 2.16E-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): 0.1036 log Kow used: 5.28 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.059021 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.75E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.259E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.28 (KowWin est) Log Kaw used: -11.399 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.679 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5377 Biowin2 (Non-Linear Model) : 0.0812 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0220 (months ) Biowin4 (Primary Survey Model) : 2.9284 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3936 Biowin6 (MITI Non-Linear Model): 0.0004 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1539 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): 2.88E-009 Pa (2.16E-011 mm Hg) Log Koa (Koawin est ): 16.679 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.04E+003 Octanol/air (Koa) model: 1.17E+004 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 = 124.5361 E-12 cm3/molecule-sec Half-Life = 0.086 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.031 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec Half-Life = 0.955 Days (at 7E11 mol/cm3) Half-Life = 22.920 Hrs 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 : 4301 Log Koc: 3.634 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 = 3.367 (BCF = 2328) log Kow used: 5.28 (estimated) Volatilization from Water: Henry LC: 9.75E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.191E+010 hours (4.963E+008 days) Half-Life from Model Lake : 1.299E+011 hours (5.414E+009 days) Removal In Wastewater Treatment: Total removal: 84.79 percent Total biodegradation: 0.72 percent Total sludge adsorption: 84.07 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 0.0142 1.89 1000 Water 5.79 1.44e+003 1000 Soil 62.1 2.88e+003 1000 Sediment 32.1 1.3e+004 0 Persistence Time: 3.2e+003 hr
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