9-(4-Butylphenyl)-1-methyl-6,7,8,9-tetrahydropyrimido[2,1-f]purine-2,4(1H,3H)-dione
CCCCc1ccc(cc1)N2CCCn3c2nc4c3c(=O)[nH]c(=O)n4C
InChI=1S/C19H23N5O2/c1-3-4-6-13-7-9-14(10-8-13)23-11-5-12-24-15-16(20-18(23)24)22(2)19(26)21-17(15)25/h7-10H,3-6,11-12H2,1-2H3,(H,21,25,26)
NIORYHYSEBSMDV-UHFFFAOYSA-N
CSID:2261047, http://www.chemspider.com/Chemical-Structure.2261047.html (accessed 09:36, Apr 18, 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) = 4.75 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 657.20 (Adapted Stein & Brown method) Melting Pt (deg C): 286.03 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.95E-015 (Modified Grain method) Subcooled liquid VP: 2.31E-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): 0.5189 log Kow used: 4.75 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.8789 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.84E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.644E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.75 (KowWin est) Log Kaw used: -11.395 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.145 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5371 Biowin2 (Non-Linear Model) : 0.1404 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3868 (weeks-months) Biowin4 (Primary Survey Model) : 3.2504 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2881 Biowin6 (MITI Non-Linear Model): 0.0014 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5272 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): 3.08E-010 Pa (2.31E-012 mm Hg) Log Koa (Koawin est ): 16.145 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.74E+003 Octanol/air (Koa) model: 3.43E+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 = 218.6815 E-12 cm3/molecule-sec Half-Life = 0.049 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.587 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 : 1617 Log Koc: 3.209 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 = 2.957 (BCF = 906.3) log Kow used: 4.75 (estimated) Volatilization from Water: Henry LC: 9.84E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.119E+010 hours (4.661E+008 days) Half-Life from Model Lake : 1.22E+011 hours (5.084E+009 days) Removal In Wastewater Treatment: Total removal: 68.23 percent Total biodegradation: 0.61 percent Total sludge adsorption: 67.62 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 0.0374 1.17 1000 Water 13.1 900 1000 Soil 69.6 1.8e+003 1000 Sediment 17.3 8.1e+003 0 Persistence Time: 1.35e+003 hr
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