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9-(3,4-Dimethylphenyl)-1,7-dimethyl-6,7,8,9-tetrahydropyrimido[2,1-f]purine-2,4(1H,3H)-dione
Cc1ccc(cc1C)N2CC(Cn3c2nc4c3c(=O)[nH]c(=O)n4C)C
InChI=1S/C18H21N5O2/c1-10-8-22(13-6-5-11(2)12(3)7-13)17-19-15-14(23(17)9-10)16(24)20-18(25)21(15)4/h5-7,10H,8-9H2,1-4H3,(H,20,24,25)
VOUGOJOGDHGGMU-UHFFFAOYSA-N
CSID:2724548, http://www.chemspider.com/Chemical-Structure.2724548.html (accessed 13:03, May 4, 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) = 4.24 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 642.23 (Adapted Stein & Brown method) Melting Pt (deg C): 279.04 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.98E-015 (Modified Grain method) Subcooled liquid VP: 5.74E-012 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): 1.713 log Kow used: 4.24 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6.6535 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.16E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.341E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.24 (KowWin est) Log Kaw used: -11.599 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.839 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4900 Biowin2 (Non-Linear Model) : 0.0532 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0446 (months ) Biowin4 (Primary Survey Model) : 2.9330 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2221 Biowin6 (MITI Non-Linear Model): 0.0012 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6283 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): 7.65E-010 Pa (5.74E-012 mm Hg) Log Koa (Koawin est ): 15.839 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.92E+003 Octanol/air (Koa) model: 1.69E+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 = 216.7648 E-12 cm3/molecule-sec Half-Life = 0.049 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.592 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 : 658.6 Log Koc: 2.819 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 = 2.566 (BCF = 368) log Kow used: 4.24 (estimated) Volatilization from Water: Henry LC: 6.16E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.751E+010 hours (7.296E+008 days) Half-Life from Model Lake : 1.91E+011 hours (7.959E+009 days) Removal In Wastewater Treatment: Total removal: 42.05 percent Total biodegradation: 0.41 percent Total sludge adsorption: 41.63 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 0.0223 1.18 1000 Water 11.4 1.44e+003 1000 Soil 82.5 2.88e+003 1000 Sediment 6.09 1.3e+004 0 Persistence Time: 1.98e+003 hr
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