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Propyl 2-{[(4-iodo-1-methyl-1H-pyrazol-5-yl)carbonyl]amino}-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CCCOC(=O)c1c2c(sc1NC(=O)c3c(cnn3C)I)CCCCC2
InChI=1S/C18H22IN3O3S/c1-3-9-25-18(24)14-11-7-5-4-6-8-13(11)26-17(14)21-16(23)15-12(19)10-20-22(15)2/h10H,3-9H2,1-2H3,(H,21,23)
AFNBGOXIHCLKNQ-UHFFFAOYSA-N
CSID:1380149, http://www.chemspider.com/Chemical-Structure.1380149.html (accessed 04:34, 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) = 6.22 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 578.95 (Adapted Stein & Brown method) Melting Pt (deg C): 249.48 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.45E-013 (Modified Grain method) Subcooled liquid VP: 2.6E-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): 0.004242 log Kow used: 6.22 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.34945 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.21E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.429E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.22 (KowWin est) Log Kaw used: -11.882 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.102 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2506 Biowin2 (Non-Linear Model) : 0.0025 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0135 (months ) Biowin4 (Primary Survey Model) : 3.3149 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5958 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3662 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): 3.47E-008 Pa (2.6E-010 mm Hg) Log Koa (Koawin est ): 18.102 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 86.5 Octanol/air (Koa) model: 3.1E+005 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 = 90.8542 E-12 cm3/molecule-sec Half-Life = 0.118 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.413 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 : 1076 Log Koc: 3.032 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.204E-002 L/mol-sec Kb Half-Life at pH 8: 250.370 days Kb Half-Life at pH 7: 6.855 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 4.086 (BCF = 1.219e+004) log Kow used: 6.22 (estimated) Volatilization from Water: Henry LC: 3.21E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.027E+010 hours (1.678E+009 days) Half-Life from Model Lake : 4.393E+011 hours (1.83E+010 days) Removal In Wastewater Treatment: Total removal: 92.90 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.12 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 0.000446 2.82 1000 Water 1.96 1.44e+003 1000 Soil 47.2 2.88e+003 1000 Sediment 50.8 1.3e+004 0 Persistence Time: 5.52e+003 hr
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