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Ethyl 5-iodo-1H-indazole-3-carboxylate
CCOC(=O)C1=NNC2=C1C=C(C=C2)I
InChI=1S/C10H9IN2O2/c1-2-15-10(14)9-7-5-6(11)3-4-8(7)12-13-9/h3-5H,2H2,1H3,(H,12,13)
ZADSLVOSOVLXLW-UHFFFAOYSA-N
CSID:10554274, http://www.chemspider.com/Chemical-Structure.10554274.html (accessed 02:58, Jul 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) = 2.73 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 405.25 (Adapted Stein & Brown method) Melting Pt (deg C): 150.39 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.28E-007 (Modified Grain method) Subcooled liquid VP: 6.19E-006 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): 46.22 log Kow used: 2.73 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 117.5 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.15E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.952E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.73 (KowWin est) Log Kaw used: -7.534 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.264 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0126 Biowin2 (Non-Linear Model) : 0.0006 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5959 (weeks-months) Biowin4 (Primary Survey Model) : 3.4936 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1941 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6681 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): 0.000825 Pa (6.19E-006 mm Hg) Log Koa (Koawin est ): 10.264 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00363 Octanol/air (Koa) model: 0.00451 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.116 Mackay model : 0.225 Octanol/air (Koa) model: 0.265 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 6.2028 E-12 cm3/molecule-sec Half-Life = 1.724 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 20.693 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.171 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 154.3 Log Koc: 2.188 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.776E-002 L/mol-sec Kb Half-Life at pH 8: 212.462 days Kb Half-Life at pH 7: 5.817 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.401 (BCF = 25.16) log Kow used: 2.73 (estimated) Volatilization from Water: Henry LC: 7.15E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.456E+006 hours (6.066E+004 days) Half-Life from Model Lake : 1.588E+007 hours (6.618E+005 days) Removal In Wastewater Treatment: Total removal: 3.95 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.84 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 0.00652 41.4 1000 Water 14.2 900 1000 Soil 85.6 1.8e+003 1000 Sediment 0.182 8.1e+003 0 Persistence Time: 1.71e+003 hr
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