Try beta.chemspider
[3-Methyl-4-(3-methylphenyl)-1-piperazinyl][3-([1,2,4]triazolo[4,3-a]quinoxalin-4-ylamino)phenyl]methanone
Cc1cccc(c1)N2CCN(CC2C)C(=O)c3cccc(c3)Nc4c5nncn5c6ccccc6n4
InChI=1S/C28H27N7O/c1-19-7-5-10-23(15-19)34-14-13-33(17-20(34)2)28(36)21-8-6-9-22(16-21)30-26-27-32-29-18-35(27)25-12-4-3-11-24(25)31-26/h3-12,15-16,18,20H,13-14,17H2,1-2H3,(H,30,31)
LPHIIVCEVMPBME-UHFFFAOYSA-N
CSID:20246856, http://www.chemspider.com/Chemical-Structure.20246856.html (accessed 22:06, 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) = 5.67 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 672.87 (Adapted Stein & Brown method) Melting Pt (deg C): 293.35 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.15E-016 (Modified Grain method) Subcooled liquid VP: 8.85E-013 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): 0.001109 log Kow used: 5.67 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 15.877 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.43E-022 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.185E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.67 (KowWin est) Log Kaw used: -20.233 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 25.903 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3460 Biowin2 (Non-Linear Model) : 0.0096 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6250 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8992 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.6042 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.0970 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-010 Pa (8.85E-013 mm Hg) Log Koa (Koawin est ): 25.903 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.54E+004 Octanol/air (Koa) model: 1.96E+013 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 = 457.5993 E-12 cm3/molecule-sec Half-Life = 0.023 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 16.829 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 : 3.337E+006 Log Koc: 6.523 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 = 3.667 (BCF = 4645) log Kow used: 5.67 (estimated) Volatilization from Water: Henry LC: 1.43E-022 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.947E+018 hours (3.728E+017 days) Half-Life from Model Lake : 9.761E+019 hours (4.067E+018 days) Removal In Wastewater Treatment: Total removal: 90.08 percent Total biodegradation: 0.76 percent Total sludge adsorption: 89.33 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 3.61e-010 0.561 1000 Water 1.67 4.32e+003 1000 Soil 66.9 8.64e+003 1000 Sediment 31.4 3.89e+004 0 Persistence Time: 1.18e+004 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight