Format: Insert the DOI number only, not the DOI prefix. Enter 10.1021/ol702040y not DOI: 10.1021/ol702040y Use lookup button to fetch DOI record.
Click OK to accept, Cancel to reject fetch result.
OK Cancel
Enter PubMed Id in the text box below. Use lookup button to fetch PubMed record. Click OK to accept, Cancel to reject fetch result.
Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts
6-Methylthio-9-(2-carbomethoxyethyl)purine
Methyl 3-(6-(methylthio)-9H-purin-9-yl)propanoate
AIDS146165
AIDS-146165
NCI60_025654
NSC672181
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 0.82 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 422.58 (Adapted Stein & Brown method) Melting Pt (deg C): 176.43 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.26E-008 (Modified Grain method) Subcooled liquid VP: 2.34E-006 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): 4612 log Kow used: 0.82 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 59334 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.52E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.506E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.82 (KowWin est) Log Kaw used: -9.207 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.027 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8016 Biowin2 (Non-Linear Model) : 0.9708 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7818 (weeks ) Biowin4 (Primary Survey Model) : 3.7127 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4214 Biowin6 (MITI Non-Linear Model): 0.2362 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7099 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): 0.000312 Pa (2.34E-006 mm Hg) Log Koa (Koawin est ): 10.027 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00962 Octanol/air (Koa) model: 0.00261 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.258 Mackay model : 0.435 Octanol/air (Koa) model: 0.173 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 202.7834 E-12 cm3/molecule-sec Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.633 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.346 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 59.6 Log Koc: 1.775 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.080E-001 L/mol-sec Kb Half-Life at pH 8: 74.282 days Kb Half-Life at pH 7: 2.034 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 0.82 (estimated) Volatilization from Water: Henry LC: 1.52E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.118E+007 hours (2.549E+006 days) Half-Life from Model Lake : 6.674E+008 hours (2.781E+007 days) Removal In Wastewater Treatment: Total removal: 1.87 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.78 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 0.000502 1.27 1000 Water 35.9 360 1000 Soil 64 720 1000 Sediment 0.0698 3.24e+003 0 Persistence Time: 599 hr