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3-Butyl-7-ethyl-8-({[5-(3-methoxyphenyl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}methyl)-3,7-dihydro-1H-purine-2,6-dione
CCCCn1c2c(c(=O)[nH]c1=O)n(c(n2)CSc3nnc(n3C)c4cccc(c4)OC)CC
InChI=1S/C22H27N7O3S/c1-5-7-11-29-19-17(20(30)24-21(29)31)28(6-2)16(23-19)13-33-22-26-25-18(27(22)3)14-9-8-10-15(12-14)32-4/h8-10,12H,5-7,11,13H2,1-4H3,(H,24,30,31)
WCBXVBQIMYGGQX-UHFFFAOYSA-N
CSID:11154709, http://www.chemspider.com/Chemical-Structure.11154709.html (accessed 20:37, Apr 26, 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) = 4.40 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 793.96 (Adapted Stein & Brown method) Melting Pt (deg C): 349.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.33E-020 (Modified Grain method) Subcooled liquid VP: 4.78E-016 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): 0.1968 log Kow used: 4.40 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.17702 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.27E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.929E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.40 (KowWin est) Log Kaw used: -15.874 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.274 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7643 Biowin2 (Non-Linear Model) : 0.6066 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4017 (weeks-months) Biowin4 (Primary Survey Model) : 3.5165 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3131 Biowin6 (MITI Non-Linear Model): 0.0005 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0930 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): 6.37E-014 Pa (4.78E-016 mm Hg) Log Koa (Koawin est ): 20.274 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.71E+007 Octanol/air (Koa) model: 4.61E+007 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 = 91.2491 E-12 cm3/molecule-sec Half-Life = 0.117 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.407 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 : 3.07E+004 Log Koc: 4.487 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 = 2.686 (BCF = 485.2) log Kow used: 4.40 (estimated) Volatilization from Water: Henry LC: 3.27E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.88E+014 hours (1.617E+013 days) Half-Life from Model Lake : 4.233E+015 hours (1.764E+014 days) Removal In Wastewater Treatment: Total removal: 50.68 percent Total biodegradation: 0.48 percent Total sludge adsorption: 50.20 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 0.0553 2.81 1000 Water 13 900 1000 Soil 79.2 1.8e+003 1000 Sediment 7.74 8.1e+003 0 Persistence Time: 1.46e+003 hr
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