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7-(2-Hydroxy-3-phenoxypropyl)-8-[(3-isopropoxypropyl)amino]-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione
CC(C)OCCCNc1nc2c(n1CC(COc3ccccc3)O)c(=O)n(c(=O)n2C)C
InChI=1S/C22H31N5O5/c1-15(2)31-12-8-11-23-21-24-19-18(20(29)26(4)22(30)25(19)3)27(21)13-16(28)14-32-17-9-6-5-7-10-17/h5-7,9-10,15-16,28H,8,11-14H2,1-4H3,(H,23,24)
MDILDVMGDSBTSI-UHFFFAOYSA-N
CSID:18480219, http://www.chemspider.com/Chemical-Structure.18480219.html (accessed 13:17, May 21, 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) = 2.16 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 679.34 (Adapted Stein & Brown method) Melting Pt (deg C): 296.37 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.13E-019 (Modified Grain method) Subcooled liquid VP: 4.36E-016 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): 22.88 log Kow used: 2.16 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 72.679 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.82E-022 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.058E-020 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.16 (KowWin est) Log Kaw used: -19.938 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.098 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3731 Biowin2 (Non-Linear Model) : 0.0296 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1949 (months ) Biowin4 (Primary Survey Model) : 3.2983 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2247 Biowin6 (MITI Non-Linear Model): 0.0012 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1672 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): 5.81E-014 Pa (4.36E-016 mm Hg) Log Koa (Koawin est ): 22.098 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.16E+007 Octanol/air (Koa) model: 3.08E+009 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 = 112.0697 E-12 cm3/molecule-sec Half-Life = 0.095 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.145 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 : 12.31 Log Koc: 1.090 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 = 0.311 (BCF = 2.046) log Kow used: 2.16 (estimated) Volatilization from Water: Henry LC: 2.82E-022 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.382E+018 hours (1.826E+017 days) Half-Life from Model Lake : 4.781E+019 hours (1.992E+018 days) Removal In Wastewater Treatment: Total removal: 2.42 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.32 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 8.46e-006 2.29 1000 Water 19.9 1.44e+003 1000 Soil 80 2.88e+003 1000 Sediment 0.097 1.3e+004 0 Persistence Time: 2.05e+003 hr
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