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(7-Methyl-2-oxo-2H-chromen-4-yl)methyl 5-methyl-2-thiophenecarboxylate
Cc1ccc2c(cc(=O)oc2c1)COC(=O)c3ccc(s3)C
InChI=1S/C17H14O4S/c1-10-3-5-13-12(8-16(18)21-14(13)7-10)9-20-17(19)15-6-4-11(2)22-15/h3-8H,9H2,1-2H3
VBLBAXJCKCEZSI-UHFFFAOYSA-N
CSID:1950733, http://www.chemspider.com/Chemical-Structure.1950733.html (accessed 19:02, Apr 25, 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) = 3.97 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 459.59 (Adapted Stein & Brown method) Melting Pt (deg C): 184.24 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.18E-009 (Modified Grain method) Subcooled liquid VP: 2.84E-007 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): 4.112 log Kow used: 3.97 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.8895 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Esters Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.40E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.217E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.97 (KowWin est) Log Kaw used: -6.857 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.827 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0556 Biowin2 (Non-Linear Model) : 0.9996 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6352 (weeks-months) Biowin4 (Primary Survey Model) : 3.7151 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6440 Biowin6 (MITI Non-Linear Model): 0.5040 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0884 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): 3.79E-005 Pa (2.84E-007 mm Hg) Log Koa (Koawin est ): 10.827 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0792 Octanol/air (Koa) model: 0.0165 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.741 Mackay model : 0.864 Octanol/air (Koa) model: 0.569 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 45.1595 E-12 cm3/molecule-sec Half-Life = 0.237 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.842 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec Half-Life = 0.084 Days (at 7E11 mol/cm3) Half-Life = 2.015 Hrs Fraction sorbed to airborne particulates (phi): 0.802 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3998 Log Koc: 3.602 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 = 2.357 (BCF = 227.7) log Kow used: 3.97 (estimated) Volatilization from Water: Henry LC: 3.4E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.053E+005 hours (1.272E+004 days) Half-Life from Model Lake : 3.331E+006 hours (1.388E+005 days) Removal In Wastewater Treatment: Total removal: 28.71 percent Total biodegradation: 0.31 percent Total sludge adsorption: 28.40 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 0.0396 1.49 1000 Water 14.8 900 1000 Soil 81.9 1.8e+003 1000 Sediment 3.26 8.1e+003 0 Persistence Time: 1.3e+003 hr
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