Try beta.chemspider
2-Oxo-2H-chromen-7-yl hydrogen sulfate
c1cc(cc2c1ccc(=O)o2)OS(=O)(=O)O
InChI=1S/C9H6O6S/c10-9-4-2-6-1-3-7(5-8(6)14-9)15-16(11,12)13/h1-5H,(H,11,12,13)
LJOOSFYJELZGMR-UHFFFAOYSA-N
CSID:114800, http://www.chemspider.com/Chemical-Structure.114800.html (accessed 02:15, 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) = -2.81 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 439.96 (Adapted Stein & Brown method) Melting Pt (deg C): 168.85 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.98E-010 (Modified Grain method) Subcooled liquid VP: 1.21E-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): 1e+006 log Kow used: -2.81 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.15E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.268E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -2.81 (KowWin est) Log Kaw used: -8.056 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.246 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8064 Biowin2 (Non-Linear Model) : 0.9746 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8041 (weeks ) Biowin4 (Primary Survey Model) : 3.7273 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3663 Biowin6 (MITI Non-Linear Model): 0.1326 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6403 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): 1.61E-006 Pa (1.21E-008 mm Hg) Log Koa (Koawin est ): 5.246 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.86 Octanol/air (Koa) model: 4.33E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.985 Mackay model : 0.993 Octanol/air (Koa) model: 3.46E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 193.3004 E-12 cm3/molecule-sec Half-Life = 0.055 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.664 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.620000 E-17 cm3/molecule-sec Half-Life = 0.707 Days (at 7E11 mol/cm3) Half-Life = 16.978 Hrs Fraction sorbed to airborne particulates (phi): 0.989 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 142.1 Log Koc: 2.153 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 = 0.500 (BCF = 3.162) log Kow used: -2.81 (estimated) Volatilization from Water: Henry LC: 2.15E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.238E+006 hours (1.766E+005 days) Half-Life from Model Lake : 4.623E+007 hours (1.926E+006 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 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 0.113 1.23 1000 Water 44.6 360 1000 Soil 55.2 720 1000 Sediment 0.0816 3.24e+003 0 Persistence Time: 403 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight