Try beta.chemspider
3-(2,4-Dioxo-1,3-diazaspiro[4.4]non-3-yl)-N-{2-[(3-fluorophenyl)amino]-2-oxoethyl}-N-methylpropanamide
CN(CC(=O)Nc1cccc(c1)F)C(=O)CCN2C(=O)C3(CCCC3)NC2=O
InChI=1S/C19H23FN4O4/c1-23(12-15(25)21-14-6-4-5-13(20)11-14)16(26)7-10-24-17(27)19(22-18(24)28)8-2-3-9-19/h4-6,11H,2-3,7-10,12H2,1H3,(H,21,25)(H,22,28)
KXZRRIAXWPTIMU-UHFFFAOYSA-N
CSID:11157715, http://www.chemspider.com/Chemical-Structure.11157715.html (accessed 22:47, May 21, 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) = 0.45 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 666.74 (Adapted Stein & Brown method) Melting Pt (deg C): 290.49 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.45E-015 (Modified Grain method) Subcooled liquid VP: 1.29E-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): 1448 log Kow used: 0.45 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 101.97 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.95E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.144E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.45 (KowWin est) Log Kaw used: -18.437 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.887 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0119 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6089 (recalcitrant) Biowin4 (Primary Survey Model) : 3.5553 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1493 Biowin6 (MITI Non-Linear Model): 0.0004 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4973 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): 1.72E-010 Pa (1.29E-012 mm Hg) Log Koa (Koawin est ): 18.887 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.74E+004 Octanol/air (Koa) model: 1.89E+006 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 = 59.3227 E-12 cm3/molecule-sec Half-Life = 0.180 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.164 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 : 7569 Log Koc: 3.879 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 = 0.500 (BCF = 3.162) log Kow used: 0.45 (estimated) Volatilization from Water: Henry LC: 8.95E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.293E+017 hours (5.386E+015 days) Half-Life from Model Lake : 1.41E+018 hours (5.875E+016 days) Removal In Wastewater Treatment: Total removal: 1.86 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.77 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 1.15e-007 4.33 1000 Water 51.8 4.32e+003 1000 Soil 48.1 8.64e+003 1000 Sediment 0.105 3.89e+004 0 Persistence Time: 1.56e+003 hr
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