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7-[(5-Isopropyl-1,3,4-thiadiazol-2-yl)methoxy]-3,4-dimethyl-2H-chromen-2-one
Cc1c(c(=O)oc2c1ccc(c2)OCc3nnc(s3)C(C)C)C
InChI=1S/C17H18N2O3S/c1-9(2)16-19-18-15(23-16)8-21-12-5-6-13-10(3)11(4)17(20)22-14(13)7-12/h5-7,9H,8H2,1-4H3
HQTNJPCZUQAYAB-UHFFFAOYSA-N
CSID:156109, http://www.chemspider.com/Chemical-Structure.156109.html (accessed 21:54, Apr 26, 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) = 1.70 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 493.50 (Adapted Stein & Brown method) Melting Pt (deg C): 209.56 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.4E-010 (Modified Grain method) Subcooled liquid VP: 4.01E-008 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): 289.1 log Kow used: 1.70 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 112.19 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Methacrylates Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.54E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.617E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.70 (KowWin est) Log Kaw used: -6.984 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.684 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4717 Biowin2 (Non-Linear Model) : 0.3880 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5257 (weeks-months) Biowin4 (Primary Survey Model) : 3.5217 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0292 Biowin6 (MITI Non-Linear Model): 0.0125 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1231 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): 5.35E-006 Pa (4.01E-008 mm Hg) Log Koa (Koawin est ): 8.684 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.561 Octanol/air (Koa) model: 0.000119 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.953 Mackay model : 0.978 Octanol/air (Koa) model: 0.0094 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 262.6318 E-12 cm3/molecule-sec Half-Life = 0.041 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 29.323 Min Ozone Reaction: OVERALL Ozone Rate Constant = 38.272499 E-17 cm3/molecule-sec Half-Life = 0.030 Days (at 7E11 mol/cm3) Half-Life = 43.118 Min Fraction sorbed to airborne particulates (phi): 0.966 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 491.7 Log Koc: 2.692 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.606 (BCF = 4.039) log Kow used: 1.70 (estimated) Volatilization from Water: Henry LC: 2.54E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.19E+005 hours (1.746E+004 days) Half-Life from Model Lake : 4.571E+006 hours (1.905E+005 days) Removal In Wastewater Treatment: Total removal: 2.05 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.95 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 0.0251 0.414 1000 Water 36 900 1000 Soil 63.8 1.8e+003 1000 Sediment 0.104 8.1e+003 0 Persistence Time: 766 hr
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