Try beta.chemspider
[(3-Methyl-2,6-dioxo-7-propyl-2,3,6,7-tetrahydro-1H-purin-8-yl)sulfanyl]acetic acid
CCCn1c2c(=O)[nH]c(=O)n(c2nc1SCC(=O)O)C
InChI=1S/C11H14N4O4S/c1-3-4-15-7-8(12-11(15)20-5-6(16)17)14(2)10(19)13-9(7)18/h3-5H2,1-2H3,(H,16,17)(H,13,18,19)
VRMVCQBKLALMND-UHFFFAOYSA-N
CSID:734252, http://www.chemspider.com/Chemical-Structure.734252.html (accessed 01:49, May 10, 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) = 1.32 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 633.97 (Adapted Stein & Brown method) Melting Pt (deg C): 275.18 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.66E-014 (Modified Grain method) Subcooled liquid VP: 9.48E-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): 929.4 log Kow used: 1.32 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4722.6 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides-acid Imidazoles-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.23E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.011E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.32 (KowWin est) Log Kaw used: -15.594 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.914 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6782 Biowin2 (Non-Linear Model) : 0.3579 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9045 (weeks ) Biowin4 (Primary Survey Model) : 3.8029 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1549 Biowin6 (MITI Non-Linear Model): 0.0260 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.9417 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): 1.26E-009 Pa (9.48E-012 mm Hg) Log Koa (Koawin est ): 16.914 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.37E+003 Octanol/air (Koa) model: 2.01E+004 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 = 46.0064 E-12 cm3/molecule-sec Half-Life = 0.232 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.790 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 : 10 Log Koc: 1.000 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: 1.32 (estimated) Volatilization from Water: Henry LC: 6.23E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.623E+014 hours (6.763E+012 days) Half-Life from Model Lake : 1.771E+015 hours (7.378E+013 days) Removal In Wastewater Treatment: Total removal: 1.93 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.84 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 2.44e-005 5.58 1000 Water 31.4 360 1000 Soil 68.6 720 1000 Sediment 0.0687 3.24e+003 0 Persistence Time: 634 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight