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N-{1-[1-(Adamantan-1-yl)propyl]-2,5-dioxo-4-(trifluoromethyl)-4-imidazolidinyl}nicotinamide
CCC(C12CC3CC(C1)CC(C3)C2)N4C(=O)C(NC4=O)(C(F)(F)F)NC(=O)c5cccnc5
InChI=1S/C23H27F3N4O3/c1-2-17(21-9-13-6-14(10-21)8-15(7-13)11-21)30-19(32)22(23(24,25)26,29-20(30)33)28-18(31)16-4-3-5-27-12-16/h3-5,12-15,17H,2,6-11H2,1H3,(H,28,31)(H,29,33)
LYHBNLSALYJHJX-UHFFFAOYSA-N
CSID:3876894, http://www.chemspider.com/Chemical-Structure.3876894.html (accessed 03:13, Apr 27, 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) = 4.22 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 653.06 (Adapted Stein & Brown method) Melting Pt (deg C): 284.10 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.01E-015 (Modified Grain method) Subcooled liquid VP: 2.97E-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): 0.3015 log Kow used: 4.22 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.051841 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.53E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.129E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.22 (KowWin est) Log Kaw used: -12.985 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.205 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.3063 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 0.9671 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7830 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2015 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9621 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): 3.96E-010 Pa (2.97E-012 mm Hg) Log Koa (Koawin est ): 17.205 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.58E+003 Octanol/air (Koa) model: 3.94E+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 = 32.9955 E-12 cm3/molecule-sec Half-Life = 0.324 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.890 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 : 4.01E+005 Log Koc: 5.603 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 = 2.548 (BCF = 353.1) log Kow used: 4.22 (estimated) Volatilization from Water: Henry LC: 2.53E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.987E+011 hours (2.078E+010 days) Half-Life from Model Lake : 5.441E+012 hours (2.267E+011 days) Removal In Wastewater Treatment: Total removal: 40.99 percent Total biodegradation: 0.41 percent Total sludge adsorption: 40.58 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 0.00243 7.78 1000 Water 3.92 4.32e+003 1000 Soil 93.1 8.64e+003 1000 Sediment 2.98 3.89e+004 0 Persistence Time: 8.08e+003 hr
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