N-[(5-Bromo-6-methyl-2-pyridinyl)carbamothioyl]-3,4,5-trimethoxybenzamide
Cc1c(ccc(n1)NC(=S)NC(=O)c2cc(c(c(c2)OC)OC)OC)Br
InChI=1S/C17H18BrN3O4S/c1-9-11(18)5-6-14(19-9)20-17(26)21-16(22)10-7-12(23-2)15(25-4)13(8-10)24-3/h5-8H,1-4H3,(H2,19,20,21,22,26)
YWPUSZKBUGYSPD-UHFFFAOYSA-N
CSID:1518257, http://www.chemspider.com/Chemical-Structure.1518257.html (accessed 08:55, Mar 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) = 3.23 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 569.76 (Adapted Stein & Brown method) Melting Pt (deg C): 245.19 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.84E-012 (Modified Grain method) Subcooled liquid VP: 4.5E-010 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): 2.997 log Kow used: 3.23 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.65405 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.66E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.557E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.23 (KowWin est) Log Kaw used: -15.565 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.795 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1437 Biowin2 (Non-Linear Model) : 0.9979 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5183 (recalcitrant) Biowin4 (Primary Survey Model) : 3.6139 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4500 Biowin6 (MITI Non-Linear Model): 0.0719 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1168 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): 6E-008 Pa (4.5E-010 mm Hg) Log Koa (Koawin est ): 18.795 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 50 Octanol/air (Koa) model: 1.53E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 100.6505 E-12 cm3/molecule-sec Half-Life = 0.106 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.275 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 : 702.7 Log Koc: 2.847 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 = 1.786 (BCF = 61.14) log Kow used: 3.23 (estimated) Volatilization from Water: Henry LC: 6.66E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.845E+014 hours (7.686E+012 days) Half-Life from Model Lake : 2.012E+015 hours (8.385E+013 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 4.17e-008 2.55 1000 Water 5.65 4.32e+003 1000 Soil 94.1 8.64e+003 1000 Sediment 0.291 3.89e+004 0 Persistence Time: 7.09e+003 hr
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