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5-(7H-Purin-6-ylsulfanyl)pentanoate
c1[nH]c2c(n1)ncnc2SCCCCC(=O)[O-]
InChI=1S/C10H12N4O2S/c15-7(16)3-1-2-4-17-10-8-9(12-5-11-8)13-6-14-10/h5-6H,1-4H2,(H,15,16)(H,11,12,13,14)/p-1
FWYNOXVCJSRVQV-UHFFFAOYSA-M
CSID:2699213, http://www.chemspider.com/Chemical-Structure.2699213.html (accessed 22:52, 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) = 0.97 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 506.64 (Adapted Stein & Brown method) Melting Pt (deg C): 215.70 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.73E-010 (Modified Grain method) Subcooled liquid VP: 1.86E-008 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): 8551 log Kow used: 0.97 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 88478 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imidazoles-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.92E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.716E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.97 (KowWin est) Log Kaw used: -12.795 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.765 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7001 Biowin2 (Non-Linear Model) : 0.5173 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0062 (weeks ) Biowin4 (Primary Survey Model) : 3.8693 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3568 Biowin6 (MITI Non-Linear Model): 0.1591 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.9360 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): 2.48E-006 Pa (1.86E-008 mm Hg) Log Koa (Koawin est ): 13.765 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.21 Octanol/air (Koa) model: 14.3 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.978 Mackay model : 0.99 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 213.1685 E-12 cm3/molecule-sec Half-Life = 0.050 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.602 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.984 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 21.88 Log Koc: 1.340 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: 0.97 (estimated) Volatilization from Water: Henry LC: 3.92E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.372E+011 hours (9.885E+009 days) Half-Life from Model Lake : 2.588E+012 hours (1.078E+011 days) Removal In Wastewater Treatment: Total removal: 1.88 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.79 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 6.04e-006 1.2 1000 Water 34.8 360 1000 Soil 65.1 720 1000 Sediment 0.0693 3.24e+003 0 Persistence Time: 608 hr
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