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4-{[2-(2,6-Dioxo-1,3-dipropyl-2,3,6,7-tetrahydro-1H-purin-8-yl)ethyl]carbamoyl}benzenesulfonyl fluoride
CCCN1C2=C(C(=O)N(C1=O)CCC)N=C(N2)CCNC(=O)C3=CC=C(C=C3)S(=O)(=O)F
InChI=1S/C20H24FN5O5S/c1-3-11-25-17-16(19(28)26(12-4-2)20(25)29)23-15(24-17)9-10-22-18(27)13-5-7-14(8-6-13)32(21,30)31/h5-8H,3-4,9-12H2,1-2H3,(H,22,27)(H,23,24)
PZMBKGJZSFEIOM-UHFFFAOYSA-N
CSID:8203056, http://www.chemspider.com/Chemical-Structure.8203056.html (accessed 21:22, Apr 24, 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) = 3.62 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 803.59 (Adapted Stein & Brown method) Melting Pt (deg C): 349.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.08E-020 (Modified Grain method) Subcooled liquid VP: 2.61E-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): 0.9659 log Kow used: 3.62 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 32.992 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 : 1.46E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.221E-020 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.62 (KowWin est) Log Kaw used: -19.224 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.844 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7908 Biowin2 (Non-Linear Model) : 0.4175 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0414 (months ) Biowin4 (Primary Survey Model) : 3.3130 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3036 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2645 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): 3.48E-014 Pa (2.61E-016 mm Hg) Log Koa (Koawin est ): 22.844 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.62E+007 Octanol/air (Koa) model: 1.71E+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 = 60.7915 E-12 cm3/molecule-sec Half-Life = 0.176 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.111 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 : 224.5 Log Koc: 2.351 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 = 2.086 (BCF = 121.9) log Kow used: 3.62 (estimated) Volatilization from Water: Henry LC: 1.46E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.652E+017 hours (3.605E+016 days) Half-Life from Model Lake : 9.439E+018 hours (3.933E+017 days) Removal In Wastewater Treatment: Total removal: 16.06 percent Total biodegradation: 0.21 percent Total sludge adsorption: 15.85 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 7.57e-005 4.22 1000 Water 9 1.44e+003 1000 Soil 90 2.88e+003 1000 Sediment 1.05 1.3e+004 0 Persistence Time: 2.85e+003 hr
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