Dimethyl 5-{[(3-methyl-1-phenyl-1H-thieno[2,3-c]pyrazol-5-yl)carbonyl]amino}isophthalate
Cc1c2cc(sc2n(n1)c3ccccc3)C(=O)Nc4cc(cc(c4)C(=O)OC)C(=O)OC
InChI=1S/C23H19N3O5S/c1-13-18-12-19(32-21(18)26(25-13)17-7-5-4-6-8-17)20(27)24-16-10-14(22(28)30-2)9-15(11-16)23(29)31-3/h4-12H,1-3H3,(H,24,27)
PQRKYCPZKYGHJA-UHFFFAOYSA-N
CSID:897292, http://www.chemspider.com/Chemical-Structure.897292.html (accessed 10:24, Mar 29, 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) = 4.14 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 636.02 (Adapted Stein & Brown method) Melting Pt (deg C): 276.14 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.42E-014 (Modified Grain method) Subcooled liquid VP: 8.37E-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): 0.4385 log Kow used: 4.14 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.8023 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.39E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.915E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.14 (KowWin est) Log Kaw used: -18.520 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.660 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2748 Biowin2 (Non-Linear Model) : 0.9999 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3792 (weeks-months) Biowin4 (Primary Survey Model) : 3.7990 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3053 Biowin6 (MITI Non-Linear Model): 0.0375 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5597 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): 1.12E-009 Pa (8.37E-012 mm Hg) Log Koa (Koawin est ): 22.660 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.69E+003 Octanol/air (Koa) model: 1.12E+010 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 = 12.3282 E-12 cm3/molecule-sec Half-Life = 0.868 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 10.411 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 : 1798 Log Koc: 3.255 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 6.601E-001 L/mol-sec Kb Half-Life at pH 8: 12.153 days Kb Half-Life at pH 7: 121.531 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.487 (BCF = 306.8) log Kow used: 4.14 (estimated) Volatilization from Water: Henry LC: 7.39E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.68E+017 hours (6.999E+015 days) Half-Life from Model Lake : 1.832E+018 hours (7.635E+016 days) Removal In Wastewater Treatment: Total removal: 36.84 percent Total biodegradation: 0.37 percent Total sludge adsorption: 36.46 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 1.1e-008 20.8 1000 Water 10.7 900 1000 Soil 85.7 1.8e+003 1000 Sediment 3.51 8.1e+003 0 Persistence Time: 1.91e+003 hr
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