Try beta.chemspider
Isobutyl [3-(4-benzyl-1-piperazinyl)-2-quinoxalinyl](cyano)acetate
CC(C)COC(=O)C(C#N)c1c(nc2ccccc2n1)N3CCN(CC3)Cc4ccccc4
InChI=1S/C26H29N5O2/c1-19(2)18-33-26(32)21(16-27)24-25(29-23-11-7-6-10-22(23)28-24)31-14-12-30(13-15-31)17-20-8-4-3-5-9-20/h3-11,19,21H,12-15,17-18H2,1-2H3
QLSOGUMJVYFAOJ-UHFFFAOYSA-N
CSID:575804, http://www.chemspider.com/Chemical-Structure.575804.html (accessed 00:58, May 21, 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) = 4.01 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 586.06 (Adapted Stein & Brown method) Melting Pt (deg C): 252.80 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.62E-013 (Modified Grain method) Subcooled liquid VP: 1.7E-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): 3.412 log Kow used: 4.01 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 420.24 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.71E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.613E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.01 (KowWin est) Log Kaw used: -16.955 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.965 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7351 Biowin2 (Non-Linear Model) : 0.9420 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7892 (months ) Biowin4 (Primary Survey Model) : 2.8004 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2747 Biowin6 (MITI Non-Linear Model): 0.0012 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.5358 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): 2.27E-008 Pa (1.7E-010 mm Hg) Log Koa (Koawin est ): 20.965 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 132 Octanol/air (Koa) model: 2.26E+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 = 164.4404 E-12 cm3/molecule-sec Half-Life = 0.065 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.781 Hrs 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 : 3.452E+005 Log Koc: 5.538 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.906E-003 L/mol-sec Kb Half-Life at pH 8: 4.477 years Kb Half-Life at pH 7: 44.771 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.387 (BCF = 243.8) log Kow used: 4.01 (estimated) Volatilization from Water: Henry LC: 2.71E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.55E+015 hours (1.896E+014 days) Half-Life from Model Lake : 4.964E+016 hours (2.068E+015 days) Removal In Wastewater Treatment: Total removal: 30.52 percent Total biodegradation: 0.32 percent Total sludge adsorption: 30.20 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 1.13e-008 1.56 1000 Water 8.48 1.44e+003 1000 Soil 88.9 2.88e+003 1000 Sediment 2.61 1.3e+004 0 Persistence Time: 2.93e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight