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3-{[(2,6-Dioxo-1,3-dipropyl-2,3,6,7-tetrahydro-1H-purin-8-yl)methyl]carbamoyl}benzenesulfonyl fluoride
CCCN1C2=C(C(=O)N(C1=O)CCC)N=C(N2)CNC(=O)C3=CC(=CC=C3)S(=O)(=O)F
InChI=1S/C19H22FN5O5S/c1-3-8-24-16-15(18(27)25(9-4-2)19(24)28)22-14(23-16)11-21-17(26)12-6-5-7-13(10-12)31(20,29)30/h5-7,10H,3-4,8-9,11H2,1-2H3,(H,21,26)(H,22,23)
VDVSSKIIVMPSPR-UHFFFAOYSA-N
CSID:8202388, http://www.chemspider.com/Chemical-Structure.8202388.html (accessed 01:41, Apr 27, 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) = 3.13 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 791.99 (Adapted Stein & Brown method) Melting Pt (deg C): 348.99 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.08E-019 (Modified Grain method) Subcooled liquid VP: 5.41E-016 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): 3.113 log Kow used: 3.13 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 110.19 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Acid Chloride/Halide Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.10E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.061E-020 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.13 (KowWin est) Log Kaw used: -19.347 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.477 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7428 Biowin2 (Non-Linear Model) : 0.3294 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1473 (months ) Biowin4 (Primary Survey Model) : 3.4018 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3113 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1760 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): 7.21E-014 Pa (5.41E-016 mm Hg) Log Koa (Koawin est ): 22.477 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.16E+007 Octanol/air (Koa) model: 7.36E+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 = 58.7619 E-12 cm3/molecule-sec Half-Life = 0.182 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.184 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 : 121.7 Log Koc: 2.085 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 = 1.708 (BCF = 51.05) log Kow used: 3.13 (estimated) Volatilization from Water: Henry LC: 1.1E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.131E+018 hours (4.712E+016 days) Half-Life from Model Lake : 1.234E+019 hours (5.141E+017 days) Removal In Wastewater Treatment: Total removal: 6.96 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.83 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 2.86e-005 4.37 1000 Water 10.2 1.44e+003 1000 Soil 89.5 2.88e+003 1000 Sediment 0.348 1.3e+004 0 Persistence Time: 2.73e+003 hr
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