Try beta.chemspider
- Double-bond stereo
Benzyl cyano(3-{4-[(E)-2-phenylvinyl]-1-piperazinyl}-2-quinoxalinyl)acetate
c1ccc(cc1)COC(=O)C(C#N)c2c(nc3ccccc3n2)N4CCN(CC4)/C=C/c5ccccc5
InChI=1S/C30H27N5O2/c31-21-25(30(36)37-22-24-11-5-2-6-12-24)28-29(33-27-14-8-7-13-26(27)32-28)35-19-17-34(18-20-35)16-15-23-9-3-1-4-10-23/h1-16,25H,17-20,22H2/b16-15+
KZKNAHFUQUKMNA-FOCLMDBBSA-N
CSID:4799873, http://www.chemspider.com/Chemical-Structure.4799873.html (accessed 01:23, 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) = 4.59 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 657.58 (Adapted Stein & Brown method) Melting Pt (deg C): 286.21 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.87E-015 (Modified Grain method) Subcooled liquid VP: 2.25E-012 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): 0.5521 log Kow used: 4.59 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 26.668 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 : 9.07E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.349E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.59 (KowWin est) Log Kaw used: -18.431 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 23.021 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8413 Biowin2 (Non-Linear Model) : 0.9808 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7095 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7389 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3578 Biowin6 (MITI Non-Linear Model): 0.0004 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.6428 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): 3E-010 Pa (2.25E-012 mm Hg) Log Koa (Koawin est ): 23.021 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1E+004 Octanol/air (Koa) model: 2.58E+010 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 = 188.3629 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 192.9229 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.681 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.665 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 1.050000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec [Trans-] Half-Life = 1.091 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer] 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 : 4.87E+006 Log Koc: 6.688 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.014E-002 L/mol-sec Kb Half-Life at pH 8: 266.184 days Kb Half-Life at pH 7: 7.288 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.837 (BCF = 686.8) log Kow used: 4.59 (estimated) Volatilization from Water: Henry LC: 9.07E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.428E+017 hours (5.951E+015 days) Half-Life from Model Lake : 1.558E+018 hours (6.492E+016 days) Removal In Wastewater Treatment: Total removal: 60.67 percent Total biodegradation: 0.56 percent Total sludge adsorption: 60.11 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 1.16e-008 1.3 1000 Water 3.48 4.32e+003 1000 Soil 90 8.64e+003 1000 Sediment 6.57 3.89e+004 0 Persistence Time: 8.7e+003 hr
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