2-Amino-9-(4-butylphenyl)-3,9-dihydro-6H-purin-6-one
CCCCc1ccc(cc1)n2cnc3c2[nH]c(nc3=O)N
InChI=1S/C15H17N5O/c1-2-3-4-10-5-7-11(8-6-10)20-9-17-12-13(20)18-15(16)19-14(12)21/h5-9H,2-4H2,1H3,(H3,16,18,19,21)
AAMKCWPTVSJLCN-UHFFFAOYSA-N
CSID:89718, http://www.chemspider.com/Chemical-Structure.89718.html (accessed 12:43, Nov 28, 2023)
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) = 2.02 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 592.06 (Adapted Stein & Brown method) Melting Pt (deg C): 255.60 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.63E-013 (Modified Grain method) Subcooled liquid VP: 1.19E-010 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): 291 log Kow used: 2.02 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 14869 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.46E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.651E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.02 (KowWin est) Log Kaw used: -16.998 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.018 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5420 Biowin2 (Non-Linear Model) : 0.3773 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6616 (weeks-months) Biowin4 (Primary Survey Model) : 3.5311 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2038 Biowin6 (MITI Non-Linear Model): 0.0040 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3860 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): 1.59E-008 Pa (1.19E-010 mm Hg) Log Koa (Koawin est ): 19.018 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 189 Octanol/air (Koa) model: 2.56E+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 = 82.7702 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 : 1.12E+004 Log Koc: 4.049 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 = 0.852 (BCF = 7.117) log Kow used: 2.02 (estimated) Volatilization from Water: Henry LC: 2.46E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.006E+015 hours (1.669E+014 days) Half-Life from Model Lake : 4.37E+016 hours (1.821E+015 days) Removal In Wastewater Treatment: Total removal: 2.26 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.17 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 3.05e-008 3.1 1000 Water 22.7 900 1000 Soil 77.2 1.8e+003 1000 Sediment 0.0896 8.1e+003 0 Persistence Time: 1.43e+003 hr
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