Try beta.chemspider
6-[({5-[(Cyclopropylcarbonyl)amino]-1,3,4-thiadiazol-2-yl}sulfanyl)methyl]-4-oxo-4H-pyran-3-yl 1,3-benzodioxole-5-carboxylate
c1cc2c(cc1C(=O)Oc3coc(cc3=O)CSc4nnc(s4)NC(=O)C5CC5)OCO2
InChI=1S/C20H15N3O7S2/c24-13-6-12(8-31-20-23-22-19(32-20)21-17(25)10-1-2-10)27-7-16(13)30-18(26)11-3-4-14-15(5-11)29-9-28-14/h3-7,10H,1-2,8-9H2,(H,21,22,25)
QCLCDCUEWIBVSN-UHFFFAOYSA-N
CSID:18426192, http://www.chemspider.com/Chemical-Structure.18426192.html (accessed 06:36, 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) = 2.57 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 702.33 (Adapted Stein & Brown method) Melting Pt (deg C): 307.11 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1E-016 (Modified Grain method) Subcooled liquid VP: 1.45E-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): 6.708 log Kow used: 2.57 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 66.624 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 : 8.93E-023 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.287E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.57 (KowWin est) Log Kaw used: -20.438 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 23.008 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8298 Biowin2 (Non-Linear Model) : 0.9752 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0915 (months ) Biowin4 (Primary Survey Model) : 3.7213 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4417 Biowin6 (MITI Non-Linear Model): 0.0469 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5810 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): 1.93E-011 Pa (1.45E-013 mm Hg) Log Koa (Koawin est ): 23.008 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.55E+005 Octanol/air (Koa) model: 2.5E+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 = 88.1829 E-12 cm3/molecule-sec Half-Life = 0.121 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.456 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 : 16.97 Log Koc: 1.230 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 9.183E-002 L/mol-sec Kb Half-Life at pH 8: 87.354 days Kb Half-Life at pH 7: 2.392 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.282 (BCF = 19.12) log Kow used: 2.57 (estimated) Volatilization from Water: Henry LC: 8.93E-023 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.427E+019 hours (5.944E+017 days) Half-Life from Model Lake : 1.556E+020 hours (6.485E+018 days) Removal In Wastewater Treatment: Total removal: 3.31 percent Total biodegradation: 0.10 percent Total sludge adsorption: 3.21 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 7.34e-009 2.56 1000 Water 13.9 1.44e+003 1000 Soil 86 2.88e+003 1000 Sediment 0.136 1.3e+004 0 Persistence Time: 2.42e+003 hr
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