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4-{[(3-Benzyl-7-ethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-1-yl)acetyl]amino}benzamide
CCn1cnc2c1c(=O)n(c(=O)n2Cc3ccccc3)CC(=O)Nc4ccc(cc4)C(=O)N
InChI=1S/C23H22N6O4/c1-2-27-14-25-21-19(27)22(32)29(23(33)28(21)12-15-6-4-3-5-7-15)13-18(30)26-17-10-8-16(9-11-17)20(24)31/h3-11,14H,2,12-13H2,1H3,(H2,24,31)(H,26,30)
UYFZODGSJBWVJW-UHFFFAOYSA-N
CSID:3855125, http://www.chemspider.com/Chemical-Structure.3855125.html (accessed 18:00, Jun 3, 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) = 1.37 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 830.05 (Adapted Stein & Brown method) Melting Pt (deg C): 349.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.54E-021 (Modified Grain method) Subcooled liquid VP: 4.89E-017 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): 106.6 log Kow used: 1.37 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.6261 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.64E-024 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.257E-023 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.37 (KowWin est) Log Kaw used: -21.967 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 23.337 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0834 Biowin2 (Non-Linear Model) : 0.9792 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1261 (months ) Biowin4 (Primary Survey Model) : 3.6193 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2371 Biowin6 (MITI Non-Linear Model): 0.0013 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0707 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): 6.52E-015 Pa (4.89E-017 mm Hg) Log Koa (Koawin est ): 23.337 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.6E+008 Octanol/air (Koa) model: 5.33E+010 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 = 44.1339 E-12 cm3/molecule-sec Half-Life = 0.242 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.908 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 : 882 Log Koc: 2.945 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 = 0.353 (BCF = 2.255) log Kow used: 1.37 (estimated) Volatilization from Water: Henry LC: 2.64E-024 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.686E+020 hours (1.953E+019 days) Half-Life from Model Lake : 5.112E+021 hours (2.13E+020 days) Removal In Wastewater Treatment: Total removal: 1.94 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.85 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 1.46e-006 5.82 1000 Water 37.3 1.44e+003 1000 Soil 62.6 2.88e+003 1000 Sediment 0.0898 1.3e+004 0 Persistence Time: 1.42e+003 hr
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