Try beta.chemspider
8-(Butylamino)-3-methyl-7-(2-phenoxyethyl)-3,7-dihydro-1H-purine-2,6-dione
CCCCNc1nc2c(n1CCOc3ccccc3)c(=O)[nH]c(=O)n2C
InChI=1S/C18H23N5O3/c1-3-4-10-19-17-20-15-14(16(24)21-18(25)22(15)2)23(17)11-12-26-13-8-6-5-7-9-13/h5-9H,3-4,10-12H2,1-2H3,(H,19,20)(H,21,24,25)
APUCCTSFKPXLAN-UHFFFAOYSA-N
CSID:577513, http://www.chemspider.com/Chemical-Structure.577513.html (accessed 16:24, Apr 27, 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) = 3.34 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 659.39 (Adapted Stein & Brown method) Melting Pt (deg C): 287.05 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.51E-015 (Modified Grain method) Subcooled liquid VP: 2.02E-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): 7.835 log Kow used: 3.34 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.3961 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.70E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.507E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.34 (KowWin est) Log Kaw used: -14.158 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.498 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7121 Biowin2 (Non-Linear Model) : 0.8719 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5366 (weeks-months) Biowin4 (Primary Survey Model) : 3.5748 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0246 Biowin6 (MITI Non-Linear Model): 0.0073 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1304 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): 2.69E-010 Pa (2.02E-012 mm Hg) Log Koa (Koawin est ): 17.498 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.11E+004 Octanol/air (Koa) model: 7.73E+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 = 82.7516 E-12 cm3/molecule-sec Half-Life = 0.129 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.551 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 : 375.4 Log Koc: 2.574 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 = 1.872 (BCF = 74.56) log Kow used: 3.34 (estimated) Volatilization from Water: Henry LC: 1.7E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.511E+012 hours (2.713E+011 days) Half-Life from Model Lake : 7.103E+013 hours (2.96E+012 days) Removal In Wastewater Treatment: Total removal: 9.87 percent Total biodegradation: 0.16 percent Total sludge adsorption: 9.72 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 0.00115 3.1 1000 Water 11.9 900 1000 Soil 87.5 1.8e+003 1000 Sediment 0.594 8.1e+003 0 Persistence Time: 1.81e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight