Try beta.chemspider
2-[2-(4-Methylbenzoyl)hydrazino]-N-(4-methylphenyl)-4-oxo-5,6-dihydro-4H-1,3-thiazine-6-carboxamide
Cc1ccc(cc1)C(=O)NNC2=NC(=O)CC(S2)C(=O)Nc3ccc(cc3)C
InChI=1S/C20H20N4O3S/c1-12-3-7-14(8-4-12)18(26)23-24-20-22-17(25)11-16(28-20)19(27)21-15-9-5-13(2)6-10-15/h3-10,16H,11H2,1-2H3,(H,21,27)(H,23,26)(H,22,24,25)
MIPHGLQKCXJILF-UHFFFAOYSA-N
CSID:2619922, http://www.chemspider.com/Chemical-Structure.2619922.html (accessed 06:24, Jul 9, 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) = 1.88 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 687.17 (Adapted Stein & Brown method) Melting Pt (deg C): 300.03 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.13E-016 (Modified Grain method) Subcooled liquid VP: 3.68E-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): 80.39 log Kow used: 1.88 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 10799 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.50E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.031E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.88 (KowWin est) Log Kaw used: -19.212 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.092 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8783 Biowin2 (Non-Linear Model) : 0.7728 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1191 (months ) Biowin4 (Primary Survey Model) : 3.3441 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5329 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3193 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): 4.91E-011 Pa (3.68E-013 mm Hg) Log Koa (Koawin est ): 21.092 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.11E+004 Octanol/air (Koa) model: 3.03E+008 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 = 137.3262 E-12 cm3/molecule-sec Half-Life = 0.078 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.935 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 : 6.87E+004 Log Koc: 4.837 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 = 0.745 (BCF = 5.56) log Kow used: 1.88 (estimated) Volatilization from Water: Henry LC: 1.5E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.772E+017 hours (3.238E+016 days) Half-Life from Model Lake : 8.478E+018 hours (3.533E+017 days) Removal In Wastewater Treatment: Total removal: 2.15 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.05 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 6.29e-008 1.87 1000 Water 25.8 1.44e+003 1000 Soil 74.1 2.88e+003 1000 Sediment 0.0893 1.3e+004 0 Persistence Time: 1.78e+003 hr
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