Try beta.chemspider
8-(Dibenzo[b,d]thiophen-4-yl)-2-(4-morpholinyl)-4H-chromen-4-one
C1COCCN1C2=CC(=O)C3=C(O2)C(=CC=C3)C4=CC=CC5=C4SC6=CC=CC=C56
InChI=1S/C25H19NO3S/c27-21-15-23(26-11-13-28-14-12-26)29-24-17(6-3-9-20(21)24)19-8-4-7-18-16-5-1-2-10-22(16)30-25(18)19/h1-10,15H,11-14H2
JAMULYFATHSZJM-UHFFFAOYSA-N
CSID:9502382, http://www.chemspider.com/Chemical-Structure.9502382.html (accessed 00:01, Jun 27, 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) = 4.27 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 572.11 (Adapted Stein & Brown method) Melting Pt (deg C): 246.28 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.56E-012 (Modified Grain method) Subcooled liquid VP: 3.92E-010 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): 0.4481 log Kow used: 4.27 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 8.1923 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Vinyl/Allyl Ketones Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.47E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.894E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.27 (KowWin est) Log Kaw used: -11.848 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.118 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.3425 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9908 (months ) Biowin4 (Primary Survey Model) : 2.9215 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3210 Biowin6 (MITI Non-Linear Model): 0.0004 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.5873 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): 5.23E-008 Pa (3.92E-010 mm Hg) Log Koa (Koawin est ): 16.118 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 57.4 Octanol/air (Koa) model: 3.22E+003 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 = 289.3099 E-12 cm3/molecule-sec Half-Life = 0.037 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 26.619 Min Ozone Reaction: OVERALL Ozone Rate Constant = 10.070001 E-17 cm3/molecule-sec Half-Life = 0.114 Days (at 7E11 mol/cm3) Half-Life = 2.731 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 : 1.327E+004 Log Koc: 4.123 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 = 2.590 (BCF = 389) log Kow used: 4.27 (estimated) Volatilization from Water: Henry LC: 3.47E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.431E+010 hours (1.43E+009 days) Half-Life from Model Lake : 3.743E+011 hours (1.56E+010 days) Removal In Wastewater Treatment: Total removal: 43.65 percent Total biodegradation: 0.43 percent Total sludge adsorption: 43.22 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 0.000571 0.67 1000 Water 8.25 1.44e+003 1000 Soil 87 2.88e+003 1000 Sediment 4.75 1.3e+004 0 Persistence Time: 2.93e+003 hr
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