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2-Methyl-2-propanyl 4-(3-cyano-4,6-dimethyl-2-pyridinyl)-1,4-diazepane-1-carboxylate
Cc1cc(nc(c1C#N)N2CCCN(CC2)C(=O)OC(C)(C)C)C
InChI=1S/C18H26N4O2/c1-13-11-14(2)20-16(15(13)12-19)21-7-6-8-22(10-9-21)17(23)24-18(3,4)5/h11H,6-10H2,1-5H3
DSLQUAJFYUPUJQ-UHFFFAOYSA-N
CSID:20571973, http://www.chemspider.com/Chemical-Structure.20571973.html (accessed 21:42, 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) = 4.03 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 429.26 (Adapted Stein & Brown method) Melting Pt (deg C): 179.55 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.95E-008 (Modified Grain method) Subcooled liquid VP: 1.6E-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): 1.594 log Kow used: 4.03 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1560 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.21E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.077E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.03 (KowWin est) Log Kaw used: -12.595 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.625 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5424 Biowin2 (Non-Linear Model) : 0.3870 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5091 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9022 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1024 Biowin6 (MITI Non-Linear Model): 0.0050 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6097 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): 0.000213 Pa (1.6E-006 mm Hg) Log Koa (Koawin est ): 16.625 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0141 Octanol/air (Koa) model: 1.04E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.337 Mackay model : 0.529 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 76.9529 E-12 cm3/molecule-sec Half-Life = 0.139 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.668 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.433 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3649 Log Koc: 3.562 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.012E-014 L/mol-sec Kb Half-Life at pH 8: 7.291E+011 years Kb Half-Life at pH 7: 7.291E+012 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.404 (BCF = 253.3) log Kow used: 4.03 (estimated) Volatilization from Water: Henry LC: 6.21E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.714E+011 hours (7.141E+009 days) Half-Life from Model Lake : 1.87E+012 hours (7.79E+010 days) Removal In Wastewater Treatment: Total removal: 31.45 percent Total biodegradation: 0.33 percent Total sludge adsorption: 31.12 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 1.74e-008 3.34 1000 Water 4.02 4.32e+003 1000 Soil 94.1 8.64e+003 1000 Sediment 1.87 3.89e+004 0 Persistence Time: 8.14e+003 hr
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