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8-[Benzyl(methyl)amino]-3-methyl-7-[3-(2-pyrimidinylsulfanyl)propyl]-3,7-dihydro-1H-purine-2,6-dione
Cn1c2c(c(=O)[nH]c1=O)n(c(n2)N(C)Cc3ccccc3)CCCSc4ncccn4
InChI=1S/C21H23N7O2S/c1-26(14-15-8-4-3-5-9-15)20-24-17-16(18(29)25-21(30)27(17)2)28(20)12-7-13-31-19-22-10-6-11-23-19/h3-6,8-11H,7,12-14H2,1-2H3,(H,25,29,30)
QULCCXJULPPHAK-UHFFFAOYSA-N
CSID:579898, http://www.chemspider.com/Chemical-Structure.579898.html (accessed 16:39, May 21, 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) = 3.32 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 753.60 (Adapted Stein & Brown method) Melting Pt (deg C): 331.06 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.05E-018 (Modified Grain method) Subcooled liquid VP: 6E-015 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): 2.597 log Kow used: 3.32 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.7602 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.66E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.544E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.32 (KowWin est) Log Kaw used: -16.168 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.488 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4621 Biowin2 (Non-Linear Model) : 0.0259 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9995 (months ) Biowin4 (Primary Survey Model) : 2.9334 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5152 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8725 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): 8E-013 Pa (6E-015 mm Hg) Log Koa (Koawin est ): 19.488 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.75E+006 Octanol/air (Koa) model: 7.55E+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 = 65.3592 E-12 cm3/molecule-sec Half-Life = 0.164 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.964 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 : 2627 Log Koc: 3.419 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 = 1.858 (BCF = 72.15) log Kow used: 3.32 (estimated) Volatilization from Water: Henry LC: 1.66E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.377E+014 hours (3.074E+013 days) Half-Life from Model Lake : 8.048E+015 hours (3.353E+014 days) Removal In Wastewater Treatment: Total removal: 9.54 percent Total biodegradation: 0.16 percent Total sludge adsorption: 9.39 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 0.00323 3.93 1000 Water 9.74 1.44e+003 1000 Soil 89.7 2.88e+003 1000 Sediment 0.533 1.3e+004 0 Persistence Time: 2.73e+003 hr
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