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N-[(4-sec-Butylphenyl)carbamothioyl]-3-chloro-4-methoxybenzamide
CCC(C)c1ccc(cc1)NC(=S)NC(=O)c2ccc(c(c2)Cl)OC
InChI=1S/C19H21ClN2O2S/c1-4-12(2)13-5-8-15(9-6-13)21-19(25)22-18(23)14-7-10-17(24-3)16(20)11-14/h5-12H,4H2,1-3H3,(H2,21,22,23,25)
TUPNTLOORWAEQU-UHFFFAOYSA-N
CSID:2170455, http://www.chemspider.com/Chemical-Structure.2170455.html (accessed 21:57, May 4, 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) = 6.14 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 532.83 (Adapted Stein & Brown method) Melting Pt (deg C): 227.93 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.66E-011 (Modified Grain method) Subcooled liquid VP: 4.02E-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): 0.02417 log Kow used: 6.14 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00068075 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.33E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.458E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.14 (KowWin est) Log Kaw used: -9.587 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.727 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9926 Biowin2 (Non-Linear Model) : 0.9791 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9183 (months ) Biowin4 (Primary Survey Model) : 3.5581 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1439 Biowin6 (MITI Non-Linear Model): 0.0201 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4860 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): 5.36E-007 Pa (4.02E-009 mm Hg) Log Koa (Koawin est ): 15.727 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.6 Octanol/air (Koa) model: 1.31E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.995 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 67.2560 E-12 cm3/molecule-sec Half-Life = 0.159 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.908 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1784 Log Koc: 3.251 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 = 4.029 (BCF = 1.069e+004) log Kow used: 6.14 (estimated) Volatilization from Water: Henry LC: 6.33E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.796E+008 hours (7.482E+006 days) Half-Life from Model Lake : 1.959E+009 hours (8.162E+007 days) Removal In Wastewater Treatment: Total removal: 92.67 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.90 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 0.00463 3.82 1000 Water 2.15 1.44e+003 1000 Soil 47 2.88e+003 1000 Sediment 50.9 1.3e+004 0 Persistence Time: 5.23e+003 hr
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