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2-Cyano-N-[2-(3,4-diethoxyphenyl)ethyl]-2-[3-(1-piperidinyl)-2-quinoxalinyl]acetamide
CCOc1ccc(cc1OCC)CCNC(=O)C(C#N)c2c(nc3ccccc3n2)N4CCCCC4
InChI=1S/C28H33N5O3/c1-3-35-24-13-12-20(18-25(24)36-4-2)14-15-30-28(34)21(19-29)26-27(33-16-8-5-9-17-33)32-23-11-7-6-10-22(23)31-26/h6-7,10-13,18,21H,3-5,8-9,14-17H2,1-2H3,(H,30,34)
KJRRYWNTANSNDN-UHFFFAOYSA-N
CSID:2972117, http://www.chemspider.com/Chemical-Structure.2972117.html (accessed 12:59, May 4, 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) = 5.53 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 696.86 (Adapted Stein & Brown method) Melting Pt (deg C): 304.56 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.51E-016 (Modified Grain method) Subcooled liquid VP: 2.03E-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): 0.008775 log Kow used: 5.53 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 13.46 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.71E-022 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.104E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.53 (KowWin est) Log Kaw used: -19.715 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 25.245 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1458 Biowin2 (Non-Linear Model) : 0.9981 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5391 (recalcitrant) Biowin4 (Primary Survey Model) : 3.0822 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0052 Biowin6 (MITI Non-Linear Model): 0.0058 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.8886 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): 2.71E-011 Pa (2.03E-013 mm Hg) Log Koa (Koawin est ): 25.245 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.11E+005 Octanol/air (Koa) model: 4.32E+012 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 = 133.3104 E-12 cm3/molecule-sec Half-Life = 0.080 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.963 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 : 6.997E+005 Log Koc: 5.845 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 = 3.561 (BCF = 3641) log Kow used: 5.53 (estimated) Volatilization from Water: Henry LC: 4.71E-022 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.745E+018 hours (1.144E+017 days) Half-Life from Model Lake : 2.994E+019 hours (1.248E+018 days) Removal In Wastewater Treatment: Total removal: 88.65 percent Total biodegradation: 0.75 percent Total sludge adsorption: 87.90 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 5.86e-009 1.93 1000 Water 1.91 4.32e+003 1000 Soil 70.2 8.64e+003 1000 Sediment 27.9 3.89e+004 0 Persistence Time: 1.12e+004 hr
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