Try beta.chemspider
(3,5,6-Trimethyl-2-pyrazinyl)methyl 2-(4-isobutylphenyl)propanoate
O=C(OCc1nc(c(nc1C)C)C)C(c2ccc(cc2)CC(C)C)C
InChI=1S/C21H28N2O2/c1-13(2)11-18-7-9-19(10-8-18)14(3)21(24)25-12-20-17(6)22-15(4)16(5)23-20/h7-10,13-14H,11-12H2,1-6H3
DDKLXJUKKXQZDK-UHFFFAOYSA-N
CSID:9877590, http://www.chemspider.com/Chemical-Structure.9877590.html (accessed 22:11, Apr 28, 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) = 5.74 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 421.33 (Adapted Stein & Brown method) Melting Pt (deg C): 168.20 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.34E-008 (Modified Grain method) Subcooled liquid VP: 2.51E-006 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): 0.08818 log Kow used: 5.74 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.43721 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.85E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.237E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.74 (KowWin est) Log Kaw used: -6.934 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.674 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0330 Biowin2 (Non-Linear Model) : 0.9942 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2127 (months ) Biowin4 (Primary Survey Model) : 3.2428 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0296 Biowin6 (MITI Non-Linear Model): 0.0298 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1042 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): 0.000335 Pa (2.51E-006 mm Hg) Log Koa (Koawin est ): 12.674 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00896 Octanol/air (Koa) model: 1.16 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.245 Mackay model : 0.418 Octanol/air (Koa) model: 0.989 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 14.7121 E-12 cm3/molecule-sec Half-Life = 0.727 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 8.724 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.331 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.072E+004 Log Koc: 4.610 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.039E-001 L/mol-sec Kb Half-Life at pH 8: 77.194 days Kb Half-Life at pH 7: 2.113 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.722 (BCF = 5269) log Kow used: 5.74 (estimated) Volatilization from Water: Henry LC: 2.85E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.791E+005 hours (1.579E+004 days) Half-Life from Model Lake : 4.135E+006 hours (1.723E+005 days) Removal In Wastewater Treatment: Total removal: 90.65 percent Total biodegradation: 0.76 percent Total sludge adsorption: 89.89 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 0.0107 17.4 1000 Water 3.2 1.44e+003 1000 Soil 54.6 2.88e+003 1000 Sediment 42.2 1.3e+004 0 Persistence Time: 4.65e+003 hr
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