Try beta.chemspider
6-[({5-[(Cyclopropylcarbonyl)amino]-1,3,4-thiadiazol-2-yl}sulfanyl)methyl]-4-oxo-4H-pyran-3-yl 3,5-dimethoxybenzoate
COc1cc(cc(c1)OC)C(=O)Oc2coc(cc2=O)CSc3nnc(s3)NC(=O)C4CC4
InChI=1S/C21H19N3O7S2/c1-28-13-5-12(6-14(7-13)29-2)19(27)31-17-9-30-15(8-16(17)25)10-32-21-24-23-20(33-21)22-18(26)11-3-4-11/h5-9,11H,3-4,10H2,1-2H3,(H,22,23,26)
PXPQHULFWJLPDS-UHFFFAOYSA-N
CSID:18426191, http://www.chemspider.com/Chemical-Structure.18426191.html (accessed 05:14, 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) = 2.67 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 703.23 (Adapted Stein & Brown method) Melting Pt (deg C): 307.53 (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): 4.355 log Kow used: 2.67 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 187.05 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 : 2.69E-022 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.383E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.67 (KowWin est) Log Kaw used: -19.959 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.629 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) : 0.3750 Biowin6 (MITI Non-Linear Model): 0.0248 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6201 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 ): 22.629 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.64E+005 Octanol/air (Koa) model: 1.04E+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 = 170.6608 E-12 cm3/molecule-sec Half-Life = 0.063 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.752 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 : 27.6 Log Koc: 1.441 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.563E-001 L/mol-sec Kb Half-Life at pH 8: 51.319 days Kb Half-Life at pH 7: 1.405 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.359 (BCF = 22.83) log Kow used: 2.67 (estimated) Volatilization from Water: Henry LC: 2.69E-022 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.816E+018 hours (2.006E+017 days) Half-Life from Model Lake : 5.253E+019 hours (2.189E+018 days) Removal In Wastewater Treatment: Total removal: 3.68 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.58 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 2.27e-008 1.4 1000 Water 12.9 1.44e+003 1000 Soil 86.9 2.88e+003 1000 Sediment 0.155 1.3e+004 0 Persistence Time: 2.5e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight