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1-(4-Fluorophenyl)-N-(3-methoxypropyl)-5-(1H-pyrrol-1-yl)-1H-pyrazole-4-carboxamide
COCCCNC(=O)c1cnn(c1n2cccc2)c3ccc(cc3)F
InChI=1S/C18H19FN4O2/c1-25-12-4-9-20-17(24)16-13-21-23(15-7-5-14(19)6-8-15)18(16)22-10-2-3-11-22/h2-3,5-8,10-11,13H,4,9,12H2,1H3,(H,20,24)
CJDIOZFKDVPVTD-UHFFFAOYSA-N
CSID:20368632, http://www.chemspider.com/Chemical-Structure.20368632.html (accessed 14:49, Apr 27, 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) = 2.10 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 519.36 (Adapted Stein & Brown method) Melting Pt (deg C): 221.64 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.99E-011 (Modified Grain method) Subcooled liquid VP: 8.86E-009 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): 110.7 log Kow used: 2.10 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1015.8 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.78E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.845E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.10 (KowWin est) Log Kaw used: -19.138 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.238 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.3627 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9727 (months ) Biowin4 (Primary Survey Model) : 3.5629 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0617 Biowin6 (MITI Non-Linear Model): 0.0003 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8495 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): 1.18E-006 Pa (8.86E-009 mm Hg) Log Koa (Koawin est ): 21.238 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.54 Octanol/air (Koa) model: 4.25E+008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.989 Mackay model : 0.995 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 144.6536 E-12 cm3/molecule-sec Half-Life = 0.074 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.887 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3616 Log Koc: 3.558 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 = 0.917 (BCF = 8.268) log Kow used: 2.10 (estimated) Volatilization from Water: Henry LC: 1.78E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.086E+017 hours (2.536E+016 days) Half-Life from Model Lake : 6.64E+018 hours (2.766E+017 days) Removal In Wastewater Treatment: Total removal: 2.35 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.25 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 1.79e-012 1.77 1000 Water 21.1 1.44e+003 1000 Soil 78.8 2.88e+003 1000 Sediment 0.0945 1.3e+004 0 Persistence Time: 1.99e+003 hr
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