Try beta.chemspider
2-[8-(3,5-Dimethyl-1H-pyrazol-1-yl)-3-methyl-2,6-dioxo-7-(3-phenylpropyl)-2,3,6,7-tetrahydro-1H-purin-1-yl]acetamide
Cc1cc(n(n1)c2nc3c(n2CCCc4ccccc4)c(=O)n(c(=O)n3C)CC(=O)N)C
InChI=1S/C22H25N7O3/c1-14-12-15(2)29(25-14)21-24-19-18(20(31)28(13-17(23)30)22(32)26(19)3)27(21)11-7-10-16-8-5-4-6-9-16/h4-6,8-9,12H,7,10-11,13H2,1-3H3,(H2,23,30)
USFRPRJJDCILCG-UHFFFAOYSA-N
CSID:20768863, http://www.chemspider.com/Chemical-Structure.20768863.html (accessed 03:11, May 13, 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) = 1.88 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 760.19 (Adapted Stein & Brown method) Melting Pt (deg C): 334.14 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.24E-018 (Modified Grain method) Subcooled liquid VP: 3.98E-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): 45.96 log Kow used: 1.88 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 15.592 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.68E-023 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.546E-020 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.88 (KowWin est) Log Kaw used: -20.718 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.598 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0425 Biowin2 (Non-Linear Model) : 0.9546 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9800 (months ) Biowin4 (Primary Survey Model) : 3.2242 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2316 Biowin6 (MITI Non-Linear Model): 0.0013 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9531 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): 5.31E-013 Pa (3.98E-015 mm Hg) Log Koa (Koawin est ): 22.598 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.65E+006 Octanol/air (Koa) model: 9.73E+009 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 = 210.4123 E-12 cm3/molecule-sec Half-Life = 0.051 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.610 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 : 717.6 Log Koc: 2.856 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 = 0.745 (BCF = 5.554) log Kow used: 1.88 (estimated) Volatilization from Water: Henry LC: 4.68E-023 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.611E+019 hours (1.088E+018 days) Half-Life from Model Lake : 2.848E+020 hours (1.187E+019 days) Removal In Wastewater Treatment: Total removal: 2.15 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.05 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 2.28e-007 1.22 1000 Water 25.8 1.44e+003 1000 Soil 74.1 2.88e+003 1000 Sediment 0.0893 1.3e+004 0 Persistence Time: 1.78e+003 hr
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