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Butyl ({3-[4-(1H-imidazol-1-ylmethyl)phenyl]-5-isobutyl-2-thienyl}sulfonyl)carbamate
CCCCOC(=O)NS(=O)(=O)C1=C(C=C(S1)CC(C)C)C2=CC=C(C=C2)CN3C=CN=C3
InChI=1S/C23H29N3O4S2/c1-4-5-12-30-23(27)25-32(28,29)22-21(14-20(31-22)13-17(2)3)19-8-6-18(7-9-19)15-26-11-10-24-16-26/h6-11,14,16-17H,4-5,12-13,15H2,1-3H3,(H,25,27)
XTEOJPUYZWEXFI-UHFFFAOYSA-N
CSID:7980744, http://www.chemspider.com/Chemical-Structure.7980744.html (accessed 08:46, Apr 24, 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) = 6.29 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 650.57 (Adapted Stein & Brown method) Melting Pt (deg C): 282.93 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.83E-015 (Modified Grain method) Subcooled liquid VP: 3.46E-012 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): 0.004357 log Kow used: 6.29 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00098982 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiophenes Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.47E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.938E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.29 (KowWin est) Log Kaw used: -10.221 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.511 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6842 Biowin2 (Non-Linear Model) : 0.2101 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3716 (weeks-months) Biowin4 (Primary Survey Model) : 3.3621 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.6497 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7008 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): 4.61E-010 Pa (3.46E-012 mm Hg) Log Koa (Koawin est ): 16.511 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.5E+003 Octanol/air (Koa) model: 7.96E+003 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 = 64.6693 E-12 cm3/molecule-sec Half-Life = 0.165 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.985 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 : 7.213E+005 Log Koc: 5.858 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 7.206E+002 L/mol-sec Kb Half-Life at pH 8: 16.030 minutes Kb Half-Life at pH 7: 2.672 hours Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 4.143 (BCF = 1.39e+004) log Kow used: 6.29 (estimated) Volatilization from Water: Henry LC: 1.47E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.686E+008 hours (3.619E+007 days) Half-Life from Model Lake : 9.476E+009 hours (3.948E+008 days) Removal In Wastewater Treatment: Total removal: 93.06 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.29 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 0.0538 3.97 1000 Water 3 900 1000 Soil 34.6 1.8e+003 1000 Sediment 62.4 8.1e+003 0 Persistence Time: 2.85e+003 hr
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