Try beta.chemspider
N~2~-[(4-Isopropylcyclohexyl)carbonyl]-N-(6-methyl-2-pyridinyl)isoleucinamide
CCC(C)C(C(=O)Nc1cccc(n1)C)NC(=O)C2CCC(CC2)C(C)C
InChI=1S/C22H35N3O2/c1-6-15(4)20(22(27)24-19-9-7-8-16(5)23-19)25-21(26)18-12-10-17(11-13-18)14(2)3/h7-9,14-15,17-18,20H,6,10-13H2,1-5H3,(H,25,26)(H,23,24,27)
LQKMDIOUWPUHDO-UHFFFAOYSA-N
CSID:17533797, http://www.chemspider.com/Chemical-Structure.17533797.html (accessed 14:02, May 11, 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) = 4.90 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 562.48 (Adapted Stein & Brown method) Melting Pt (deg C): 241.79 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.13E-012 (Modified Grain method) Subcooled liquid VP: 6.95E-010 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): 0.2891 log Kow used: 4.90 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 298.97 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.24E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.321E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.90 (KowWin est) Log Kaw used: -10.295 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.195 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8901 Biowin2 (Non-Linear Model) : 0.8835 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9762 (months ) Biowin4 (Primary Survey Model) : 3.6324 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1104 Biowin6 (MITI Non-Linear Model): 0.0046 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5077 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): 9.27E-008 Pa (6.95E-010 mm Hg) Log Koa (Koawin est ): 15.195 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 32.4 Octanol/air (Koa) model: 385 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 50.2330 E-12 cm3/molecule-sec Half-Life = 0.213 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.555 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8.166E+004 Log Koc: 4.912 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 = 3.076 (BCF = 1191) log Kow used: 4.90 (estimated) Volatilization from Water: Henry LC: 1.24E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.126E+008 hours (3.802E+007 days) Half-Life from Model Lake : 9.955E+009 hours (4.148E+008 days) Removal In Wastewater Treatment: Total removal: 74.28 percent Total biodegradation: 0.65 percent Total sludge adsorption: 73.63 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 0.00916 5.11 1000 Water 6.79 1.44e+003 1000 Soil 76.6 2.88e+003 1000 Sediment 16.6 1.3e+004 0 Persistence Time: 3.22e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight