Try beta.chemspider
2-(3,5-Dimethyl-1H-pyrazol-1-yl)-3-[4-(phenylsulfonyl)-1-piperazinyl]quinoxaline
Cc1cc(n(n1)c2c(nc3ccccc3n2)N4CCN(CC4)S(=O)(=O)c5ccccc5)C
InChI=1S/C23H24N6O2S/c1-17-16-18(2)29(26-17)23-22(24-20-10-6-7-11-21(20)25-23)27-12-14-28(15-13-27)32(30,31)19-8-4-3-5-9-19/h3-11,16H,12-15H2,1-2H3
IEEZLSGCQLIFOS-UHFFFAOYSA-N
CSID:2261103, http://www.chemspider.com/Chemical-Structure.2261103.html (accessed 08:12, Jun 16, 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) = 3.67 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 627.22 (Adapted Stein & Brown method) Melting Pt (deg C): 272.03 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.73E-014 (Modified Grain method) Subcooled liquid VP: 1.43E-011 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): 1.121 log Kow used: 3.67 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 65.197 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.22E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.437E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.67 (KowWin est) Log Kaw used: -17.042 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.712 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5662 Biowin2 (Non-Linear Model) : 0.0672 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8255 (months ) Biowin4 (Primary Survey Model) : 2.7804 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4631 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.1985 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): 1.91E-009 Pa (1.43E-011 mm Hg) Log Koa (Koawin est ): 20.712 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.57E+003 Octanol/air (Koa) model: 1.26E+008 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 = 267.7328 E-12 cm3/molecule-sec Half-Life = 0.040 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 28.764 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 : 3.172E+005 Log Koc: 5.501 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 = 2.125 (BCF = 133.2) log Kow used: 3.67 (estimated) Volatilization from Water: Henry LC: 2.22E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.586E+015 hours (2.327E+014 days) Half-Life from Model Lake : 6.093E+016 hours (2.539E+015 days) Removal In Wastewater Treatment: Total removal: 17.51 percent Total biodegradation: 0.22 percent Total sludge adsorption: 17.29 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 1.26e-007 0.959 1000 Water 8.92 1.44e+003 1000 Soil 89.9 2.88e+003 1000 Sediment 1.18 1.3e+004 0 Persistence Time: 2.86e+003 hr
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