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6-(4-Ethoxyphenyl)-3-methyl-N,N-dipropyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CCCN(CCC)C(=O)C1C(Nn2c(nnc2S1)C)c3ccc(cc3)OCC
InChI=1S/C20H29N5O2S/c1-5-12-24(13-6-2)19(26)18-17(15-8-10-16(11-9-15)27-7-3)23-25-14(4)21-22-20(25)28-18/h8-11,17-18,23H,5-7,12-13H2,1-4H3
LERNXZKFPGBHOC-UHFFFAOYSA-N
CSID:11682327, http://www.chemspider.com/Chemical-Structure.11682327.html (accessed 03:48, May 10, 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) = 3.23 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 541.22 (Adapted Stein & Brown method) Melting Pt (deg C): 231.85 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.46E-011 (Modified Grain method) Subcooled liquid VP: 2.45E-009 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): 5.122 log Kow used: 3.23 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 47.287 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.32E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.514E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.23 (KowWin est) Log Kaw used: -16.419 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.649 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9522 Biowin2 (Non-Linear Model) : 0.9424 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1202 (months ) Biowin4 (Primary Survey Model) : 3.4795 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1588 Biowin6 (MITI Non-Linear Model): 0.0221 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3435 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): 3.27E-007 Pa (2.45E-009 mm Hg) Log Koa (Koawin est ): 19.649 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.18 Octanol/air (Koa) model: 1.09E+007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.997 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 143.6624 E-12 cm3/molecule-sec Half-Life = 0.074 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.893 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.045E+006 Log Koc: 6.019 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 = 1.784 (BCF = 60.77) log Kow used: 3.23 (estimated) Volatilization from Water: Henry LC: 9.32E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.262E+015 hours (5.258E+013 days) Half-Life from Model Lake : 1.377E+016 hours (5.736E+014 days) Removal In Wastewater Treatment: Total removal: 8.20 percent Total biodegradation: 0.14 percent Total sludge adsorption: 8.05 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 2.56e-009 1.79 1000 Water 9.83 1.44e+003 1000 Soil 89.7 2.88e+003 1000 Sediment 0.43 1.3e+004 0 Persistence Time: 2.76e+003 hr
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