Try beta.chemspider
5-Oxo-5-{4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl}pentanoic acid
c1cc(ncc1C(F)(F)F)N2CCCN(CC2)C(=O)CCCC(=O)O
InChI=1S/C16H20F3N3O3/c17-16(18,19)12-5-6-13(20-11-12)21-7-2-8-22(10-9-21)14(23)3-1-4-15(24)25/h5-6,11H,1-4,7-10H2,(H,24,25)
PVNJNJRBSRVURD-UHFFFAOYSA-N
CSID:2094078, http://www.chemspider.com/Chemical-Structure.2094078.html (accessed 22:03, Jun 15, 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) = 2.38 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 460.03 (Adapted Stein & Brown method) Melting Pt (deg C): 193.93 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.65E-009 (Modified Grain method) Subcooled liquid VP: 2.77E-007 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): 50.86 log Kow used: 2.38 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.0697e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.26E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.323E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.38 (KowWin est) Log Kaw used: -15.528 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.908 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0209 Biowin2 (Non-Linear Model) : 0.0003 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7335 (recalcitrant) Biowin4 (Primary Survey Model) : 3.3391 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1562 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7872 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): 3.69E-005 Pa (2.77E-007 mm Hg) Log Koa (Koawin est ): 17.908 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0812 Octanol/air (Koa) model: 1.99E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.746 Mackay model : 0.867 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 44.5149 E-12 cm3/molecule-sec Half-Life = 0.240 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.883 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.806 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1110 Log Koc: 3.045 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 = 0.500 (BCF = 3.162) log Kow used: 2.38 (estimated) Volatilization from Water: Henry LC: 7.26E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.529E+014 hours (6.37E+012 days) Half-Life from Model Lake : 1.668E+015 hours (6.949E+013 days) Removal In Wastewater Treatment: Total removal: 2.80 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.70 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 1.2e-010 5.77 1000 Water 14.4 4.32e+003 1000 Soil 85.5 8.64e+003 1000 Sediment 0.104 3.89e+004 0 Persistence Time: 4.25e+003 hr
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