Try beta.chemspider
7-{2-[(5,7-Dimethyl[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]ethyl}-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione
Cc1cc(n2c(n1)nc(n2)SCCn3cnc4c3c(=O)n(c(=O)n4C)C)C
InChI=1S/C16H18N8O2S/c1-9-7-10(2)24-14(18-9)19-15(20-24)27-6-5-23-8-17-12-11(23)13(25)22(4)16(26)21(12)3/h7-8H,5-6H2,1-4H3
LBYZCRJCTLSUTR-UHFFFAOYSA-N
CSID:10896120, http://www.chemspider.com/Chemical-Structure.10896120.html (accessed 02:05, Jul 7, 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) = 1.97 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 653.93 (Adapted Stein & Brown method) Melting Pt (deg C): 284.50 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.76E-015 (Modified Grain method) Subcooled liquid VP: 2.82E-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): 77.78 log Kow used: 1.97 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1037.1 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.72E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.458E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.97 (KowWin est) Log Kaw used: -17.448 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.418 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6729 Biowin2 (Non-Linear Model) : 0.2101 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1955 (months ) Biowin4 (Primary Survey Model) : 3.1531 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2385 Biowin6 (MITI Non-Linear Model): 0.0010 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2055 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): 3.76E-010 Pa (2.82E-012 mm Hg) Log Koa (Koawin est ): 19.418 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.98E+003 Octanol/air (Koa) model: 6.43E+006 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 = 36.0321 E-12 cm3/molecule-sec Half-Life = 0.297 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.562 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 : 242.8 Log Koc: 2.385 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 = 0.814 (BCF = 6.514) log Kow used: 1.97 (estimated) Volatilization from Water: Henry LC: 8.72E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.32E+016 hours (5.499E+014 days) Half-Life from Model Lake : 1.44E+017 hours (5.999E+015 days) Removal In Wastewater Treatment: Total removal: 2.22 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.12 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 4.14e-007 7.12 1000 Water 23.8 1.44e+003 1000 Soil 76.1 2.88e+003 1000 Sediment 0.0908 1.3e+004 0 Persistence Time: 1.87e+003 hr
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