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3-Butyl-8-(hydroxymethyl)-7-propyl-3,7-dihydro-1H-purine-2,6-dione
CCCCn1c2c(c(=O)[nH]c1=O)n(c(n2)CO)CCC
InChI=1S/C13H20N4O3/c1-3-5-7-17-11-10(12(19)15-13(17)20)16(6-4-2)9(8-18)14-11/h18H,3-8H2,1-2H3,(H,15,19,20)
IYFNZUXNWPIACG-UHFFFAOYSA-N
CSID:3094199, http://www.chemspider.com/Chemical-Structure.3094199.html (accessed 12:44, Jun 29, 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) = 1.48 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 596.54 (Adapted Stein & Brown method) Melting Pt (deg C): 257.70 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.43E-016 (Modified Grain method) Subcooled liquid VP: 1.89E-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): 863.4 log Kow used: 1.48 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1827.4 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Benzyl Alcohols Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.71E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.320E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.48 (KowWin est) Log Kaw used: -12.955 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.435 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8812 Biowin2 (Non-Linear Model) : 0.8797 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0380 (weeks ) Biowin4 (Primary Survey Model) : 3.8418 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2315 Biowin6 (MITI Non-Linear Model): 0.0758 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6146 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): 2.52E-011 Pa (1.89E-013 mm Hg) Log Koa (Koawin est ): 14.435 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.19E+005 Octanol/air (Koa) model: 66.8 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 = 50.3132 E-12 cm3/molecule-sec Half-Life = 0.213 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.551 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 : 10 Log Koc: 1.000 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 = -0.208 (BCF = 0.6195) log Kow used: 1.48 (estimated) Volatilization from Water: Henry LC: 2.71E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.617E+011 hours (1.507E+010 days) Half-Life from Model Lake : 3.946E+012 hours (1.644E+011 days) Removal In Wastewater Treatment: Total removal: 1.97 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.87 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 0.226 5.1 1000 Water 32.7 360 1000 Soil 67 720 1000 Sediment 0.0768 3.24e+003 0 Persistence Time: 518 hr
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