Try beta.chemspider
8-(Butylamino)-7-(3-methoxybenzyl)-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione
CCCCNc1nc2c(n1Cc3cccc(c3)OC)c(=O)n(c(=O)n2C)C
InChI=1S/C19H25N5O3/c1-5-6-10-20-18-21-16-15(17(25)23(3)19(26)22(16)2)24(18)12-13-8-7-9-14(11-13)27-4/h7-9,11H,5-6,10,12H2,1-4H3,(H,20,21)
UFJRPPBCKJRQNL-UHFFFAOYSA-N
CSID:572567, http://www.chemspider.com/Chemical-Structure.572567.html (accessed 20:03, May 11, 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) = 3.61 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 606.76 (Adapted Stein & Brown method) Melting Pt (deg C): 262.47 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.23E-013 (Modified Grain method) Subcooled liquid VP: 4.91E-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): 3.805 log Kow used: 3.61 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.82266 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.10E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.580E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.61 (KowWin est) Log Kaw used: -13.897 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.507 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5773 Biowin2 (Non-Linear Model) : 0.4798 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4836 (weeks-months) Biowin4 (Primary Survey Model) : 3.5496 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2283 Biowin6 (MITI Non-Linear Model): 0.0017 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2108 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): 6.55E-009 Pa (4.91E-011 mm Hg) Log Koa (Koawin est ): 17.507 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 458 Octanol/air (Koa) model: 7.89E+004 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 = 106.7263 E-12 cm3/molecule-sec Half-Life = 0.100 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.203 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 : 437.8 Log Koc: 2.641 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 = 2.078 (BCF = 119.8) log Kow used: 3.61 (estimated) Volatilization from Water: Henry LC: 3.1E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.64E+012 hours (1.517E+011 days) Half-Life from Model Lake : 3.971E+013 hours (1.655E+012 days) Removal In Wastewater Treatment: Total removal: 15.79 percent Total biodegradation: 0.21 percent Total sludge adsorption: 15.58 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 7.49e-005 2.4 1000 Water 11.4 900 1000 Soil 87.5 1.8e+003 1000 Sediment 1.08 8.1e+003 0 Persistence Time: 1.85e+003 hr
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