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3-Benzyl-9-(4-ethylphenyl)-1-methyl-6,7,8,9-tetrahydropyrimido[2,1-f]purine-2,4(1H,3H)-dione
CCc1ccc(cc1)N2CCCn3c2nc4c3c(=O)n(c(=O)n4C)Cc5ccccc5
InChI=1S/C24H25N5O2/c1-3-17-10-12-19(13-11-17)27-14-7-15-28-20-21(25-23(27)28)26(2)24(31)29(22(20)30)16-18-8-5-4-6-9-18/h4-6,8-13H,3,7,14-16H2,1-2H3
VGCYKVVKZOAYFX-UHFFFAOYSA-N
CSID:2813102, http://www.chemspider.com/Chemical-Structure.2813102.html (accessed 07:05, May 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) = 5.69 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 665.52 (Adapted Stein & Brown method) Melting Pt (deg C): 289.92 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.58E-015 (Modified Grain method) Subcooled liquid VP: 1.39E-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): 0.03416 log Kow used: 5.69 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.030941 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.90E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.529E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.69 (KowWin est) Log Kaw used: -12.393 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.083 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5272 Biowin2 (Non-Linear Model) : 0.0608 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9733 (months ) Biowin4 (Primary Survey Model) : 2.8966 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5862 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5278 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): 1.85E-010 Pa (1.39E-012 mm Hg) Log Koa (Koawin est ): 18.083 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.62E+004 Octanol/air (Koa) model: 2.97E+005 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 = 219.7342 E-12 cm3/molecule-sec Half-Life = 0.049 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.584 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 : 2.539E+004 Log Koc: 4.405 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 = 3.679 (BCF = 4771) log Kow used: 5.69 (estimated) Volatilization from Water: Henry LC: 9.9E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.205E+011 hours (5.023E+009 days) Half-Life from Model Lake : 1.315E+012 hours (5.48E+010 days) Removal In Wastewater Treatment: Total removal: 90.25 percent Total biodegradation: 0.76 percent Total sludge adsorption: 89.50 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 0.0114 1.17 1000 Water 4.01 1.44e+003 1000 Soil 47.4 2.88e+003 1000 Sediment 48.6 1.3e+004 0 Persistence Time: 3.6e+003 hr
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