Try beta.chemspider
6-[({5-[(Cyclopropylcarbonyl)amino]-1,3,4-thiadiazol-2-yl}sulfanyl)methyl]-4-oxo-4H-pyran-3-yl (4-methoxyphenoxy)acetate
COc1ccc(cc1)OCC(=O)Oc2coc(cc2=O)CSc3nnc(s3)NC(=O)C4CC4
InChI=1S/C21H19N3O7S2/c1-28-13-4-6-14(7-5-13)30-10-18(26)31-17-9-29-15(8-16(17)25)11-32-21-24-23-20(33-21)22-19(27)12-2-3-12/h4-9,12H,2-3,10-11H2,1H3,(H,22,23,27)
CIAANGTWXRJPEC-UHFFFAOYSA-N
CSID:18426230, http://www.chemspider.com/Chemical-Structure.18426230.html (accessed 07:09, Jun 13, 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) = 2.38 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 703.24 (Adapted Stein & Brown method) Melting Pt (deg C): 307.54 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.35E-017 (Modified Grain method) Subcooled liquid VP: 1.37E-013 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): 7.773 log Kow used: 2.38 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 136.61 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Vinyl/Allyl Ketones Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.04E-022 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.748E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.38 (KowWin est) Log Kaw used: -19.541 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.921 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8221 Biowin2 (Non-Linear Model) : 0.9690 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0560 (months ) Biowin4 (Primary Survey Model) : 3.6981 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4322 Biowin6 (MITI Non-Linear Model): 0.0414 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6100 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): 1.83E-011 Pa (1.37E-013 mm Hg) Log Koa (Koawin est ): 21.921 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.64E+005 Octanol/air (Koa) model: 2.05E+009 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 = 90.2354 E-12 cm3/molecule-sec Half-Life = 0.119 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.422 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.312500 E-17 cm3/molecule-sec Half-Life = 0.873 Days (at 7E11 mol/cm3) Half-Life = 20.955 Hrs 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 : 29.38 Log Koc: 1.468 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 5.455E+000 L/mol-sec Kb Half-Life at pH 8: 1.471 days Kb Half-Life at pH 7: 14.706 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.132 (BCF = 13.54) log Kow used: 2.38 (estimated) Volatilization from Water: Henry LC: 7.04E-022 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.84E+018 hours (7.667E+016 days) Half-Life from Model Lake : 2.007E+019 hours (8.364E+017 days) Removal In Wastewater Treatment: Total removal: 2.80 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.70 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 6.56e-008 2.5 1000 Water 16.2 1.44e+003 1000 Soil 83.6 2.88e+003 1000 Sediment 0.112 1.3e+004 0 Persistence Time: 2.26e+003 hr
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