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N-[2-(Cyclohexylamino)-2-oxoethyl]-N-(2-methylphenyl)-N'-(2-pyridinyl)pentanediamide
Cc1ccccc1N(CC(=O)NC2CCCCC2)C(=O)CCCC(=O)Nc3ccccn3
InChI=1S/C25H32N4O3/c1-19-10-5-6-13-21(19)29(18-24(31)27-20-11-3-2-4-12-20)25(32)16-9-15-23(30)28-22-14-7-8-17-26-22/h5-8,10,13-14,17,20H,2-4,9,11-12,15-16,18H2,1H3,(H,27,31)(H,26,28,30)
RPVGHWGCNGHDRZ-UHFFFAOYSA-N
CSID:2448458, http://www.chemspider.com/Chemical-Structure.2448458.html (accessed 05:27, May 10, 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) = 3.54 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 691.90 (Adapted Stein & Brown method) Melting Pt (deg C): 302.24 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.2E-016 (Modified Grain method) Subcooled liquid VP: 2.75E-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): 1.728 log Kow used: 3.54 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 507.19 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.17E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.313E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.54 (KowWin est) Log Kaw used: -16.675 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.215 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0703 Biowin2 (Non-Linear Model) : 0.9786 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7828 (months ) Biowin4 (Primary Survey Model) : 3.7469 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1757 Biowin6 (MITI Non-Linear Model): 0.0210 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.8183 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): 3.67E-011 Pa (2.75E-013 mm Hg) Log Koa (Koawin est ): 20.215 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.18E+004 Octanol/air (Koa) model: 4.03E+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 = 50.5497 E-12 cm3/molecule-sec Half-Life = 0.212 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.539 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 : 3.409E+005 Log Koc: 5.533 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 = 2.023 (BCF = 105.5) log Kow used: 3.54 (estimated) Volatilization from Water: Henry LC: 5.17E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.366E+015 hours (9.859E+013 days) Half-Life from Model Lake : 2.581E+016 hours (1.076E+015 days) Removal In Wastewater Treatment: Total removal: 13.97 percent Total biodegradation: 0.19 percent Total sludge adsorption: 13.78 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 1.84e-005 5.08 1000 Water 9.13 1.44e+003 1000 Soil 90 2.88e+003 1000 Sediment 0.869 1.3e+004 0 Persistence Time: 2.84e+003 hr
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