Try beta.chemspider
9-Methoxy-7H-furo[3,2-g]chromene-7-thione
COc1c2c(ccc(=S)o2)cc3c1occ3
InChI=1S/C12H8O3S/c1-13-12-10-8(4-5-14-10)6-7-2-3-9(16)15-11(7)12/h2-6H,1H3
PAGXNNWUSDPOFA-UHFFFAOYSA-N
CSID:91455, http://www.chemspider.com/Chemical-Structure.91455.html (accessed 05:25, 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) = 2.29 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 391.58 (Adapted Stein & Brown method) Melting Pt (deg C): 143.32 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.44E-007 (Modified Grain method) Subcooled liquid VP: 1.33E-005 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): 329.8 log Kow used: 2.29 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 26.43 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.14E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.821E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.29 (KowWin est) Log Kaw used: -4.892 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.182 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7689 Biowin2 (Non-Linear Model) : 0.8764 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6278 (weeks-months) Biowin4 (Primary Survey Model) : 3.5898 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2539 Biowin6 (MITI Non-Linear Model): 0.0817 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5012 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): 0.00177 Pa (1.33E-005 mm Hg) Log Koa (Koawin est ): 7.182 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00169 Octanol/air (Koa) model: 3.73E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0576 Mackay model : 0.119 Octanol/air (Koa) model: 0.000299 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 257.2296 E-12 cm3/molecule-sec Half-Life = 0.042 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 29.939 Min Ozone Reaction: OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec Half-Life = 0.546 Days (at 7E11 mol/cm3) Half-Life = 13.097 Hrs Fraction sorbed to airborne particulates (phi): 0.0884 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 240 Log Koc: 2.380 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 = 1.061 (BCF = 11.5) log Kow used: 2.29 (estimated) Volatilization from Water: Henry LC: 3.14E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2843 hours (118.5 days) Half-Life from Model Lake : 3.114E+004 hours (1298 days) Removal In Wastewater Treatment: Total removal: 2.64 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.52 percent Total to Air: 0.02 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0512 0.927 1000 Water 26 900 1000 Soil 73.8 1.8e+003 1000 Sediment 0.149 8.1e+003 0 Persistence Time: 883 hr
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