Try beta.chemspider
3-Methyl-7-{3-[(4-methyl-2-pyrimidinyl)sulfanyl]propyl}-8-(1-piperidinyl)-3,7-dihydro-1H-purine-2,6-dione
Cc1ccnc(n1)SCCCn2c3c(=O)[nH]c(=O)n(c3nc2N4CCCCC4)C
InChI=1S/C19H25N7O2S/c1-13-7-8-20-17(21-13)29-12-6-11-26-14-15(24(2)19(28)23-16(14)27)22-18(26)25-9-4-3-5-10-25/h7-8H,3-6,9-12H2,1-2H3,(H,23,27,28)
VAYDNWMYVXKGAF-UHFFFAOYSA-N
CSID:17115120, http://www.chemspider.com/Chemical-Structure.17115120.html (accessed 23:30, Aug 2, 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) = 3.82 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 726.67 (Adapted Stein & Brown method) Melting Pt (deg C): 318.48 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.59E-017 (Modified Grain method) Subcooled liquid VP: 3.21E-014 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): 1.333 log Kow used: 3.82 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 43.256 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.34E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.521E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.82 (KowWin est) Log Kaw used: -15.019 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.839 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3991 Biowin2 (Non-Linear Model) : 0.0106 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9513 (months ) Biowin4 (Primary Survey Model) : 2.8917 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3037 Biowin6 (MITI Non-Linear Model): 0.0007 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4031 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): 4.28E-012 Pa (3.21E-014 mm Hg) Log Koa (Koawin est ): 18.839 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.01E+005 Octanol/air (Koa) model: 1.69E+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 = 78.6945 E-12 cm3/molecule-sec Half-Life = 0.136 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.631 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 : 772.3 Log Koc: 2.888 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 = 2.244 (BCF = 175.2) log Kow used: 3.82 (estimated) Volatilization from Water: Henry LC: 2.34E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.1E+013 hours (2.125E+012 days) Half-Life from Model Lake : 5.564E+014 hours (2.318E+013 days) Removal In Wastewater Treatment: Total removal: 22.57 percent Total biodegradation: 0.26 percent Total sludge adsorption: 22.31 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 0.00708 3.26 1000 Water 9.12 1.44e+003 1000 Soil 89.1 2.88e+003 1000 Sediment 1.75 1.3e+004 0 Persistence Time: 2.73e+003 hr
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