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4-(3,5-Dimethoxyphenyl)-N-(7-fluoro-3-methoxy-2-quinoxalinyl)-1-piperazinecarboxamide
COC1=CC(=CC(=C1)N2CCN(CC2)C(=O)NC3=NC4=C(C=CC(=C4)F)N=C3OC)OC
InChI=1S/C22H24FN5O4/c1-30-16-11-15(12-17(13-16)31-2)27-6-8-28(9-7-27)22(29)26-20-21(32-3)25-18-5-4-14(23)10-19(18)24-20/h4-5,10-13H,6-9H2,1-3H3,(H,24,26,29)
KAKPGJJRYRYSTP-UHFFFAOYSA-N
CSID:9793841, http://www.chemspider.com/Chemical-Structure.9793841.html (accessed 00:03, Jul 7, 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) = 4.42 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 594.92 (Adapted Stein & Brown method) Melting Pt (deg C): 256.94 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.94E-013 (Modified Grain method) Subcooled liquid VP: 1E-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): 0.284 log Kow used: 4.42 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 11.236 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Ureas(substituted) Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.70E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.013E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.42 (KowWin est) Log Kaw used: -17.502 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.922 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0821 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.3875 (recalcitrant) Biowin4 (Primary Survey Model) : 3.1676 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0465 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9961 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): 1.33E-008 Pa (1E-010 mm Hg) Log Koa (Koawin est ): 21.922 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 225 Octanol/air (Koa) model: 2.05E+009 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 = 258.3247 E-12 cm3/molecule-sec Half-Life = 0.041 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 29.812 Min 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 : 2.614E+004 Log Koc: 4.417 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 = 2.702 (BCF = 504.1) log Kow used: 4.42 (estimated) Volatilization from Water: Henry LC: 7.7E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.598E+016 hours (6.657E+014 days) Half-Life from Model Lake : 1.743E+017 hours (7.262E+015 days) Removal In Wastewater Treatment: Total removal: 51.76 percent Total biodegradation: 0.49 percent Total sludge adsorption: 51.27 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 1.92e-009 0.994 1000 Water 3.66 4.32e+003 1000 Soil 91.8 8.64e+003 1000 Sediment 4.58 3.89e+004 0 Persistence Time: 8.49e+003 hr
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