Try beta.chemspider
9-(4-Ethoxyphenyl)-1-methyl-3-nonyl-6,7,8,9-tetrahydropyrimido[2,1-f]purine-2,4(1H,3H)-dione
CCCCCCCCCn1c(=O)c2c(nc3n2CCCN3c4ccc(cc4)OCC)n(c1=O)C
InChI=1S/C26H37N5O3/c1-4-6-7-8-9-10-11-17-31-24(32)22-23(28(3)26(31)33)27-25-29(18-12-19-30(22)25)20-13-15-21(16-14-20)34-5-2/h13-16H,4-12,17-19H2,1-3H3
BJNDRTFNDMRMAU-UHFFFAOYSA-N
CSID:4215642, http://www.chemspider.com/Chemical-Structure.4215642.html (accessed 07:45, May 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) = 7.44 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 686.25 (Adapted Stein & Brown method) Melting Pt (deg C): 299.60 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.36E-016 (Modified Grain method) Subcooled liquid VP: 3.89E-013 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): 0.0005093 log Kow used: 7.44 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00075629 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.34E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.059E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.44 (KowWin est) Log Kaw used: -11.586 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.026 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5600 Biowin2 (Non-Linear Model) : 0.1465 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1512 (months ) Biowin4 (Primary Survey Model) : 3.2313 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0306 Biowin6 (MITI Non-Linear Model): 0.0046 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1251 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): 5.19E-011 Pa (3.89E-013 mm Hg) Log Koa (Koawin est ): 19.026 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.78E+004 Octanol/air (Koa) model: 2.61E+006 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 = 198.2524 E-12 cm3/molecule-sec Half-Life = 0.054 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.647 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 : 3.546E+004 Log Koc: 4.550 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 = 2.706 (BCF = 507.8) log Kow used: 7.44 (estimated) Volatilization from Water: Henry LC: 6.34E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.997E+010 hours (8.321E+008 days) Half-Life from Model Lake : 2.179E+011 hours (9.077E+009 days) Removal In Wastewater Treatment: Total removal: 93.97 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.19 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 0.0121 1.29 1000 Water 1.44 1.44e+003 1000 Soil 31 2.88e+003 1000 Sediment 67.6 1.3e+004 0 Persistence Time: 4.73e+003 hr
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