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2-(2-Chloro-4-nitrophenoxy)-N-(2,4-dioxo-1,3-diazaspiro[4.5]dec-3-yl)acetamide
[O-][N+](=O)c3ccc(OCC(=O)NN1C(=O)C2(NC1=O)CCCCC2)c(Cl)c3
InChI=1S/C16H17ClN4O6/c17-11-8-10(21(25)26)4-5-12(11)27-9-13(22)19-20-14(23)16(18-15(20)24)6-2-1-3-7-16/h4-5,8H,1-3,6-7,9H2,(H,18,24)(H,19,22)
NSIPOBHGDPWJQT-UHFFFAOYSA-N
CSID:6173880, http://www.chemspider.com/Chemical-Structure.6173880.html (accessed 06:10, May 4, 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) = 2.20 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 666.37 (Adapted Stein & Brown method) Melting Pt (deg C): 290.31 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.49E-015 (Modified Grain method) Subcooled liquid VP: 1.32E-012 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): 17.2 log Kow used: 2.20 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 24.593 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.46E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.523E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.20 (KowWin est) Log Kaw used: -15.849 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.049 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0192 Biowin2 (Non-Linear Model) : 0.0013 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6759 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9252 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5872 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7968 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): 1.76E-010 Pa (1.32E-012 mm Hg) Log Koa (Koawin est ): 18.049 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.7E+004 Octanol/air (Koa) model: 2.75E+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 = 25.7577 E-12 cm3/molecule-sec Half-Life = 0.415 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.983 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 : 3140 Log Koc: 3.497 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 = 0.995 (BCF = 9.894) log Kow used: 2.20 (estimated) Volatilization from Water: Henry LC: 3.46E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.371E+014 hours (1.404E+013 days) Half-Life from Model Lake : 3.677E+015 hours (1.532E+014 days) Removal In Wastewater Treatment: Total removal: 2.48 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.38 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 1.88e-005 9.97 1000 Water 18.2 4.32e+003 1000 Soil 81.7 8.64e+003 1000 Sediment 0.0974 3.89e+004 0 Persistence Time: 3.61e+003 hr
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