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N-[4-(Diethylsulfamoyl)phenyl]-2-(2,4-dioxo-1,3-diazaspiro[4.6]undec-3-yl)acetamide
CCN(CC)S(=O)(=O)c1ccc(cc1)NC(=O)CN2C(=O)C3(CCCCCC3)NC2=O
InChI=1S/C21H30N4O5S/c1-3-24(4-2)31(29,30)17-11-9-16(10-12-17)22-18(26)15-25-19(27)21(23-20(25)28)13-7-5-6-8-14-21/h9-12H,3-8,13-15H2,1-2H3,(H,22,26)(H,23,28)
GIQDFHMAGVFXIM-UHFFFAOYSA-N
CSID:2888451, http://www.chemspider.com/Chemical-Structure.2888451.html (accessed 12:52, 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) = 2.79 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 732.50 (Adapted Stein & Brown method) Melting Pt (deg C): 321.20 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.02E-017 (Modified Grain method) Subcooled liquid VP: 2.23E-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): 6.065 log Kow used: 2.79 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.97092 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.26E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.970E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.79 (KowWin est) Log Kaw used: -15.422 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.212 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5593 Biowin2 (Non-Linear Model) : 0.0816 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9372 (months ) Biowin4 (Primary Survey Model) : 3.2497 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1337 Biowin6 (MITI Non-Linear Model): 0.0025 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2490 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): 2.97E-012 Pa (2.23E-014 mm Hg) Log Koa (Koawin est ): 18.212 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.01E+006 Octanol/air (Koa) model: 4E+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 = 39.8466 E-12 cm3/molecule-sec Half-Life = 0.268 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.221 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 : 5462 Log Koc: 3.737 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 = 1.452 (BCF = 28.32) log Kow used: 2.79 (estimated) Volatilization from Water: Henry LC: 9.26E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.342E+014 hours (5.592E+012 days) Half-Life from Model Lake : 1.464E+015 hours (6.1E+013 days) Removal In Wastewater Treatment: Total removal: 4.25 percent Total biodegradation: 0.11 percent Total sludge adsorption: 4.14 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 0.00491 6.44 1000 Water 12.1 1.44e+003 1000 Soil 87.7 2.88e+003 1000 Sediment 0.187 1.3e+004 0 Persistence Time: 2.53e+003 hr
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