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2-(1,3-Dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)-N-(4-isopropylphenyl)acetamide
CC(C)c1ccc(cc1)NC(=O)Cn2cnc3c2c(=O)n(c(=O)n3C)C
InChI=1S/C18H21N5O3/c1-11(2)12-5-7-13(8-6-12)20-14(24)9-23-10-19-16-15(23)17(25)22(4)18(26)21(16)3/h5-8,10-11H,9H2,1-4H3,(H,20,24)
HEQDZPHDVAOBLN-UHFFFAOYSA-N
CSID:976407, http://www.chemspider.com/Chemical-Structure.976407.html (accessed 22:25, Apr 25, 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) = 2.50 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 650.65 (Adapted Stein & Brown method) Melting Pt (deg C): 282.97 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.8E-015 (Modified Grain method) Subcooled liquid VP: 3.44E-012 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): 42.15 log Kow used: 2.50 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.5218 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.83E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.325E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.50 (KowWin est) Log Kaw used: -15.623 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.123 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8432 Biowin2 (Non-Linear Model) : 0.7739 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2847 (weeks-months) Biowin4 (Primary Survey Model) : 3.4719 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1361 Biowin6 (MITI Non-Linear Model): 0.0042 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5826 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): 4.59E-010 Pa (3.44E-012 mm Hg) Log Koa (Koawin est ): 18.123 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.54E+003 Octanol/air (Koa) model: 3.26E+005 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 = 37.1993 E-12 cm3/molecule-sec Half-Life = 0.288 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.450 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 : 171.7 Log Koc: 2.235 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 = 1.225 (BCF = 16.78) log Kow used: 2.50 (estimated) Volatilization from Water: Henry LC: 5.83E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.893E+014 hours (7.888E+012 days) Half-Life from Model Lake : 2.065E+015 hours (8.606E+013 days) Removal In Wastewater Treatment: Total removal: 3.10 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.99 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 2.54e-005 6.9 1000 Water 16 900 1000 Soil 83.8 1.8e+003 1000 Sediment 0.131 8.1e+003 0 Persistence Time: 1.65e+003 hr
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