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6-(Decyldisulfanyl)-7H-purine
CCCCCCCCCCSSc1c2c(nc[nH]2)ncn1
InChI=1S/C15H24N4S2/c1-2-3-4-5-6-7-8-9-10-20-21-15-13-14(17-11-16-13)18-12-19-15/h11-12H,2-10H2,1H3,(H,16,17,18,19)
BFKLQTJYYPLBOX-UHFFFAOYSA-N
CSID:113187, http://www.chemspider.com/Chemical-Structure.113187.html (accessed 03:18, Apr 24, 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) = 4.70 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 527.08 (Adapted Stein & Brown method) Melting Pt (deg C): 225.25 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.02E-011 (Modified Grain method) Subcooled liquid VP: 5.63E-009 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): 0.8553 log Kow used: 4.70 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.4783 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.45E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.007E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.70 (KowWin est) Log Kaw used: -6.740 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.440 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7015 Biowin2 (Non-Linear Model) : 0.5608 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7804 (weeks ) Biowin4 (Primary Survey Model) : 3.6486 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2083 Biowin6 (MITI Non-Linear Model): 0.0620 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4818 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): 7.51E-007 Pa (5.63E-009 mm Hg) Log Koa (Koawin est ): 11.440 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4 Octanol/air (Koa) model: 0.0676 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.993 Mackay model : 0.997 Octanol/air (Koa) model: 0.844 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 445.1682 E-12 cm3/molecule-sec Half-Life = 0.024 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 17.299 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.703E+004 Log Koc: 4.231 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 = 1.918 (BCF = 82.79) log Kow used: 4.70 (estimated) Volatilization from Water: Henry LC: 4.45E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.37E+005 hours (9876 days) Half-Life from Model Lake : 2.586E+006 hours (1.077E+005 days) Removal In Wastewater Treatment: Total removal: 65.98 percent Total biodegradation: 0.60 percent Total sludge adsorption: 65.39 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 0.0507 0.577 1000 Water 20.7 360 1000 Soil 67 720 1000 Sediment 12.3 3.24e+003 0 Persistence Time: 528 hr
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