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2-Methyl-2-propanyl [2-(1,3-thiazol-2-ylcarbamoyl)-3-pyridinyl]carbamate
CC(C)(C)OC(=O)Nc1cccnc1C(=O)Nc2nccs2
InChI=1S/C14H16N4O3S/c1-14(2,3)21-13(20)17-9-5-4-6-15-10(9)11(19)18-12-16-7-8-22-12/h4-8H,1-3H3,(H,17,20)(H,16,18,19)
QBMYJIFXSXKPFS-UHFFFAOYSA-N
CSID:9984029, http://www.chemspider.com/Chemical-Structure.9984029.html (accessed 18:54, Apr 26, 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) = 3.94 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 489.37 (Adapted Stein & Brown method) Melting Pt (deg C): 207.63 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.9E-010 (Modified Grain method) Subcooled liquid VP: 5.09E-008 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): 3.99 log Kow used: 3.94 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 934.67 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.71E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.233E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.94 (KowWin est) Log Kaw used: -15.155 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.095 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5462 Biowin2 (Non-Linear Model) : 0.2313 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9640 (months ) Biowin4 (Primary Survey Model) : 3.6124 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0814 Biowin6 (MITI Non-Linear Model): 0.0080 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1408 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): 6.79E-006 Pa (5.09E-008 mm Hg) Log Koa (Koawin est ): 19.095 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.442 Octanol/air (Koa) model: 3.05E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.941 Mackay model : 0.972 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 16.7960 E-12 cm3/molecule-sec Half-Life = 0.637 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 7.642 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.957 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1332 Log Koc: 3.124 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.616E-004 L/mol-sec Kb Half-Life at pH 8: 83.944 years Kb Half-Life at pH 7: 839.445 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.337 (BCF = 217.3) log Kow used: 3.94 (estimated) Volatilization from Water: Henry LC: 1.71E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.128E+013 hours (2.553E+012 days) Half-Life from Model Lake : 6.685E+014 hours (2.786E+013 days) Removal In Wastewater Treatment: Total removal: 27.40 percent Total biodegradation: 0.30 percent Total sludge adsorption: 27.10 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 1.99e-009 15.3 1000 Water 8.57 1.44e+003 1000 Soil 89.2 2.88e+003 1000 Sediment 2.22 1.3e+004 0 Persistence Time: 2.91e+003 hr
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