N,N-Dicyclohexyl-2-(2,5-dioxo-4,4-diphenyl-1-imidazolidinyl)acetamide
c1ccc(cc1)C2(C(=O)N(C(=O)N2)CC(=O)N(C3CCCCC3)C4CCCCC4)c5ccccc5
InChI=1S/C29H35N3O3/c33-26(32(24-17-9-3-10-18-24)25-19-11-4-12-20-25)21-31-27(34)29(30-28(31)35,22-13-5-1-6-14-22)23-15-7-2-8-16-23/h1-2,5-8,13-16,24-25H,3-4,9-12,17-21H2,(H,30,35)
LYJVFRGWSGUVAD-UHFFFAOYSA-N
CSID:11002962, http://www.chemspider.com/Chemical-Structure.11002962.html (accessed 09:21, Apr 19, 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) = 6.29 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 707.67 (Adapted Stein & Brown method) Melting Pt (deg C): 309.61 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.69E-017 (Modified Grain method) Subcooled liquid VP: 1.04E-013 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): 0.004449 log Kow used: 6.29 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0018002 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.08E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.371E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.29 (KowWin est) Log Kaw used: -13.355 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.645 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8045 Biowin2 (Non-Linear Model) : 0.7005 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9302 (months ) Biowin4 (Primary Survey Model) : 3.2262 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1489 Biowin6 (MITI Non-Linear Model): 0.0022 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6792 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): 1.39E-011 Pa (1.04E-013 mm Hg) Log Koa (Koawin est ): 19.645 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.16E+005 Octanol/air (Koa) model: 1.08E+007 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 = 66.6613 E-12 cm3/molecule-sec Half-Life = 0.160 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.925 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 : 1.921E+005 Log Koc: 5.283 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 = 4.147 (BCF = 1.401e+004) log Kow used: 6.29 (estimated) Volatilization from Water: Henry LC: 1.08E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.18E+012 hours (4.916E+010 days) Half-Life from Model Lake : 1.287E+013 hours (5.363E+011 days) Removal In Wastewater Treatment: Total removal: 93.06 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.29 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 0.0212 3.85 1000 Water 2.07 1.44e+003 1000 Soil 40.2 2.88e+003 1000 Sediment 57.7 1.3e+004 0 Persistence Time: 4.76e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight