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N-[2-(Cyclopentylamino)-2-oxoethyl]-N-(3-fluorophenyl)-N'-(2-pyridinyl)pentanediamide
c1ccnc(c1)NC(=O)CCCC(=O)N(CC(=O)NC2CCCC2)c3cccc(c3)F
InChI=1S/C23H27FN4O3/c24-17-7-5-10-19(15-17)28(16-22(30)26-18-8-1-2-9-18)23(31)13-6-12-21(29)27-20-11-3-4-14-25-20/h3-5,7,10-11,14-15,18H,1-2,6,8-9,12-13,16H2,(H,26,30)(H,25,27,29)
JKZFDYXJBLXYDI-UHFFFAOYSA-N
CSID:2448582, http://www.chemspider.com/Chemical-Structure.2448582.html (accessed 09:22, Jun 5, 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) = 2.70 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 664.96 (Adapted Stein & Brown method) Melting Pt (deg C): 289.65 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.65E-015 (Modified Grain method) Subcooled liquid VP: 1.44E-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): 10.39 log Kow used: 2.70 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3090.4 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.12E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.912E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.70 (KowWin est) Log Kaw used: -16.774 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.474 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2104 Biowin2 (Non-Linear Model) : 0.0008 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4729 (recalcitrant) Biowin4 (Primary Survey Model) : 3.8434 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1619 Biowin6 (MITI Non-Linear Model): 0.0003 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3266 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): 1.92E-010 Pa (1.44E-012 mm Hg) Log Koa (Koawin est ): 19.474 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.56E+004 Octanol/air (Koa) model: 7.31E+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 = 42.9661 E-12 cm3/molecule-sec Half-Life = 0.249 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.987 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 : 1.81E+005 Log Koc: 5.258 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 = 1.378 (BCF = 23.87) log Kow used: 2.70 (estimated) Volatilization from Water: Henry LC: 4.12E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.935E+015 hours (1.223E+014 days) Half-Life from Model Lake : 3.202E+016 hours (1.334E+015 days) Removal In Wastewater Treatment: Total removal: 3.81 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.70 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 1.35e-006 5.97 1000 Water 9.5 4.32e+003 1000 Soil 90.4 8.64e+003 1000 Sediment 0.131 3.89e+004 0 Persistence Time: 5.47e+003 hr
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