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N-Cyclohexyl-N~2~-[2-(2-furoylamino)benzoyl]isoleucinamide
CCC(C)C(C(=O)NC1CCCCC1)NC(=O)c2ccccc2NC(=O)c3ccco3
InChI=1S/C24H31N3O4/c1-3-16(2)21(24(30)25-17-10-5-4-6-11-17)27-22(28)18-12-7-8-13-19(18)26-23(29)20-14-9-15-31-20/h7-9,12-17,21H,3-6,10-11H2,1-2H3,(H,25,30)(H,26,29)(H,27,28)
PWZIXUNKILABAG-UHFFFAOYSA-N
CSID:2202330, http://www.chemspider.com/Chemical-Structure.2202330.html (accessed 19:11, May 21, 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) = 4.21 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 692.83 (Adapted Stein & Brown method) Melting Pt (deg C): 302.67 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.05E-016 (Modified Grain method) Subcooled liquid VP: 2.6E-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): 0.5385 log Kow used: 4.21 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 37.079 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.55E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.131E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.21 (KowWin est) Log Kaw used: -14.572 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.782 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1754 Biowin2 (Non-Linear Model) : 0.9936 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0962 (months ) Biowin4 (Primary Survey Model) : 3.8501 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0564 Biowin6 (MITI Non-Linear Model): 0.0071 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.5610 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): 3.47E-011 Pa (2.6E-013 mm Hg) Log Koa (Koawin est ): 18.782 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.65E+004 Octanol/air (Koa) model: 1.49E+006 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 = 96.4642 E-12 cm3/molecule-sec Half-Life = 0.111 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.331 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! 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 : 4567 Log Koc: 3.660 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 = 2.542 (BCF = 348.5) log Kow used: 4.21 (estimated) Volatilization from Water: Henry LC: 6.55E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.844E+013 hours (7.683E+011 days) Half-Life from Model Lake : 2.012E+014 hours (8.381E+012 days) Removal In Wastewater Treatment: Total removal: 40.46 percent Total biodegradation: 0.40 percent Total sludge adsorption: 40.06 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 0.00227 2.66 1000 Water 8.35 1.44e+003 1000 Soil 87.5 2.88e+003 1000 Sediment 4.16 1.3e+004 0 Persistence Time: 2.91e+003 hr
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