Try beta.chemspider
4-(3-Allyl-1,7-dimethyl-2,4-dioxo-1,2,3,4-tetrahydro-8H-imidazo[2,1-f]purin-8-yl)benzenesulfonamide
Cc1cn2c3c(nc2n1c4ccc(cc4)S(=O)(=O)N)n(c(=O)n(c3=O)CC=C)C
InChI=1S/C18H18N6O4S/c1-4-9-22-16(25)14-15(21(3)18(22)26)20-17-23(14)10-11(2)24(17)12-5-7-13(8-6-12)29(19,27)28/h4-8,10H,1,9H2,2-3H3,(H2,19,27,28)
CXNUNYIPJHHCIQ-UHFFFAOYSA-N
CSID:11102349, http://www.chemspider.com/Chemical-Structure.11102349.html (accessed 14:35, May 6, 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) = 1.73 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 711.90 (Adapted Stein & Brown method) Melting Pt (deg C): 311.58 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.86E-017 (Modified Grain method) Subcooled liquid VP: 8.01E-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): 83.94 log Kow used: 1.73 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.8398 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.22E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.150E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.73 (KowWin est) Log Kaw used: -19.042 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.772 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6054 Biowin2 (Non-Linear Model) : 0.0924 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2107 (months ) Biowin4 (Primary Survey Model) : 3.1827 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3669 Biowin6 (MITI Non-Linear Model): 0.0003 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2870 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): 1.07E-011 Pa (8.01E-014 mm Hg) Log Koa (Koawin est ): 20.772 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.81E+005 Octanol/air (Koa) model: 1.45E+008 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 = 34.5711 E-12 cm3/molecule-sec Half-Life = 0.309 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.713 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec Half-Life = 0.955 Days (at 7E11 mol/cm3) Half-Life = 22.920 Hrs 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 : 477.1 Log Koc: 2.679 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 = 0.633 (BCF = 4.297) log Kow used: 1.73 (estimated) Volatilization from Water: Henry LC: 2.22E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.362E+017 hours (2.234E+016 days) Half-Life from Model Lake : 5.85E+018 hours (2.437E+017 days) Removal In Wastewater Treatment: Total removal: 2.06 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.97 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 4.97e-007 5.61 1000 Water 29.3 1.44e+003 1000 Soil 70.6 2.88e+003 1000 Sediment 0.0883 1.3e+004 0 Persistence Time: 1.65e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight