Try beta.chemspider
2-[8-(4-Butylphenyl)-1,7-dimethyl-2,4-dioxo-1,2,4,8-tetrahydro-3H-imidazo[2,1-f]purin-3-yl]acetamide
CCCCc1ccc(cc1)n2c(cn3c2nc4c3c(=O)n(c(=O)n4C)CC(=O)N)C
InChI=1S/C21H24N6O3/c1-4-5-6-14-7-9-15(10-8-14)27-13(2)11-25-17-18(23-20(25)27)24(3)21(30)26(19(17)29)12-16(22)28/h7-11H,4-6,12H2,1-3H3,(H2,22,28)
OKGCGWYRBNJKAL-UHFFFAOYSA-N
CSID:11068512, http://www.chemspider.com/Chemical-Structure.11068512.html (accessed 07:57, 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) = 2.53 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 734.46 (Adapted Stein & Brown method) Melting Pt (deg C): 322.12 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.8E-018 (Modified Grain method) Subcooled liquid VP: 1.98E-014 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): 18.86 log Kow used: 2.53 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.7981 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.69E-022 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.502E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.53 (KowWin est) Log Kaw used: -20.161 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.691 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9815 Biowin2 (Non-Linear Model) : 0.9484 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3932 (weeks-months) Biowin4 (Primary Survey Model) : 3.5973 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1975 Biowin6 (MITI Non-Linear Model): 0.0019 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1014 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): 2.64E-012 Pa (1.98E-014 mm Hg) Log Koa (Koawin est ): 22.691 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.14E+006 Octanol/air (Koa) model: 1.21E+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 = 16.5944 E-12 cm3/molecule-sec Half-Life = 0.645 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 7.735 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 : 1350 Log Koc: 3.130 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 = 1.251 (BCF = 17.84) log Kow used: 2.53 (estimated) Volatilization from Water: Henry LC: 1.69E-022 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.993E+018 hours (2.914E+017 days) Half-Life from Model Lake : 7.629E+019 hours (3.179E+018 days) Removal In Wastewater Treatment: Total removal: 3.18 percent Total biodegradation: 0.10 percent Total sludge adsorption: 3.08 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 1.64e-007 15.5 1000 Water 15.8 900 1000 Soil 84.1 1.8e+003 1000 Sediment 0.136 8.1e+003 0 Persistence Time: 1.66e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight