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4-{[(2-Amino-6-oxo-6,7-dihydro-3H-purin-8-yl)sulfanyl]methyl}benzonitrile
c1cc(ccc1CSc2[nH]c3c(n2)[nH]c(nc3=O)N)C#N
InChI=1S/C13H10N6OS/c14-5-7-1-3-8(4-2-7)6-21-13-16-9-10(18-13)17-12(15)19-11(9)20/h1-4H,6H2,(H4,15,16,17,18,19,20)
GWZOSZRSFBULCC-UHFFFAOYSA-N
CSID:752510, http://www.chemspider.com/Chemical-Structure.752510.html (accessed 16:43, Apr 23, 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) = 0.63 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 669.65 (Adapted Stein & Brown method) Melting Pt (deg C): 291.85 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.16E-015 (Modified Grain method) Subcooled liquid VP: 1.08E-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): 1982 log Kow used: 0.63 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 43301 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 : 5.96E-022 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.297E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.63 (KowWin est) Log Kaw used: -19.613 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.243 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6788 Biowin2 (Non-Linear Model) : 0.8190 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3226 (weeks-months) Biowin4 (Primary Survey Model) : 3.2437 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2842 Biowin6 (MITI Non-Linear Model): 0.0012 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1692 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): 1.44E-010 Pa (1.08E-012 mm Hg) Log Koa (Koawin est ): 20.243 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.08E+004 Octanol/air (Koa) model: 4.3E+007 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 = 65.1407 E-12 cm3/molecule-sec Half-Life = 0.164 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.970 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 : 2036 Log Koc: 3.309 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 = 0.500 (BCF = 3.162) log Kow used: 0.63 (estimated) Volatilization from Water: Henry LC: 5.96E-022 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.697E+018 hours (7.07E+016 days) Half-Life from Model Lake : 1.851E+019 hours (7.712E+017 days) Removal In Wastewater Treatment: Total removal: 1.86 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.77 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 1.43e-008 3.94 1000 Water 43.7 900 1000 Soil 56.2 1.8e+003 1000 Sediment 0.0875 8.1e+003 0 Persistence Time: 1.01e+003 hr
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