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N-Cyclohexyl-2-(2,4-dioxo-1,3-diazaspiro[4.4]non-3-yl)-N-(4-fluorobenzyl)acetamide
Fc1ccc(cc1)CN(C(=O)CN2C(=O)C3(NC2=O)CCCC3)C4CCCCC4
InChI=1S/C22H28FN3O3/c23-17-10-8-16(9-11-17)14-25(18-6-2-1-3-7-18)19(27)15-26-20(28)22(24-21(26)29)12-4-5-13-22/h8-11,18H,1-7,12-15H2,(H,24,29)
ACXDEMPLUTWPKW-UHFFFAOYSA-N
CSID:5886733, http://www.chemspider.com/Chemical-Structure.5886733.html (accessed 06:37, Jun 1, 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) = 4.37 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 610.48 (Adapted Stein & Brown method) Melting Pt (deg C): 264.21 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.39E-014 (Modified Grain method) Subcooled liquid VP: 3.93E-011 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): 0.5566 log Kow used: 4.37 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.46126 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.18E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.912E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.37 (KowWin est) Log Kaw used: -12.317 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.687 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.2274 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6387 (recalcitrant) Biowin4 (Primary Survey Model) : 3.3339 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0541 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4698 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): 5.24E-009 Pa (3.93E-011 mm Hg) Log Koa (Koawin est ): 16.687 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 573 Octanol/air (Koa) model: 1.19E+004 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 = 53.3195 E-12 cm3/molecule-sec Half-Life = 0.201 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.407 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 : 2.085E+004 Log Koc: 4.319 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 = 2.664 (BCF = 461.6) log Kow used: 4.37 (estimated) Volatilization from Water: Henry LC: 1.18E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.942E+010 hours (4.142E+009 days) Half-Life from Model Lake : 1.085E+012 hours (4.519E+010 days) Removal In Wastewater Treatment: Total removal: 49.06 percent Total biodegradation: 0.47 percent Total sludge adsorption: 48.59 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 0.00077 4.81 1000 Water 3.74 4.32e+003 1000 Soil 92.1 8.64e+003 1000 Sediment 4.14 3.89e+004 0 Persistence Time: 8.33e+003 hr
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