Try beta.chemspider
1,7-Dimethyl-9-(3-methylphenyl)-6,7,8,9-tetrahydropyrimido[2,1-f]purine-2,4(1H,3H)-dione
Cc1cccc(c1)N2CC(Cn3c2nc4c3c(=O)[nH]c(=O)n4C)C
InChI=1S/C17H19N5O2/c1-10-5-4-6-12(7-10)21-8-11(2)9-22-13-14(18-16(21)22)20(3)17(24)19-15(13)23/h4-7,11H,8-9H2,1-3H3,(H,19,23,24)
VQTDKHCXXQEGKN-UHFFFAOYSA-N
CSID:4101739, http://www.chemspider.com/Chemical-Structure.4101739.html (accessed 14:35, 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) = 3.69 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 630.63 (Adapted Stein & Brown method) Melting Pt (deg C): 273.62 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.12E-014 (Modified Grain method) Subcooled liquid VP: 1.16E-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): 6.095 log Kow used: 3.69 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 21.384 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.58E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.489E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.69 (KowWin est) Log Kaw used: -11.642 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.332 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4421 Biowin2 (Non-Linear Model) : 0.0371 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1505 (months ) Biowin4 (Primary Survey Model) : 3.0218 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2136 Biowin6 (MITI Non-Linear Model): 0.0014 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3520 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): 1.55E-009 Pa (1.16E-011 mm Hg) Log Koa (Koawin est ): 15.332 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.94E+003 Octanol/air (Koa) model: 527 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 = 216.6288 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 : 398.3 Log Koc: 2.600 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 = 2.144 (BCF = 139.4) log Kow used: 3.69 (estimated) Volatilization from Water: Henry LC: 5.58E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.893E+010 hours (7.886E+008 days) Half-Life from Model Lake : 2.065E+011 hours (8.603E+009 days) Removal In Wastewater Treatment: Total removal: 18.13 percent Total biodegradation: 0.22 percent Total sludge adsorption: 17.90 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 0.0176 1.18 1000 Water 11.5 1.44e+003 1000 Soil 86.8 2.88e+003 1000 Sediment 1.6 1.3e+004 0 Persistence Time: 2.06e+003 hr
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