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Di-9-phenanthryl sulfate
c1ccc2c(c1)cc(c3c2cccc3)OS(=O)(=O)Oc4cc5ccccc5c6c4cccc6
InChI=1S/C28H18O4S/c29-33(30,31-27-17-19-9-1-3-11-21(19)23-13-5-7-15-25(23)27)32-28-18-20-10-2-4-12-22(20)24-14-6-8-16-26(24)28/h1-18H
BUMCHUJBCZCFPC-UHFFFAOYSA-N
CSID:20153589, http://www.chemspider.com/Chemical-Structure.20153589.html (accessed 06:09, Jul 9, 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) = 8.88 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 660.55 (Adapted Stein & Brown method) Melting Pt (deg C): 287.59 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.3E-015 (Modified Grain method) Subcooled liquid VP: 1.88E-012 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): 3.006e-006 log Kow used: 8.88 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.5051e-007 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.23E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.536E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 8.88 (KowWin est) Log Kaw used: -8.879 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.759 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5331 Biowin2 (Non-Linear Model) : 0.0327 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2036 (months ) Biowin4 (Primary Survey Model) : 3.1978 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4802 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8817 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): 2.51E-010 Pa (1.88E-012 mm Hg) Log Koa (Koawin est ): 17.759 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.2E+004 Octanol/air (Koa) model: 1.41E+005 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 = 200.0000 E-12 cm3/molecule-sec Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.642 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 1.898E+008 Log Koc: 8.278 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 = 2.237 (BCF = 172.5) log Kow used: 8.88 (estimated) Volatilization from Water: Henry LC: 3.23E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.847E+007 hours (1.603E+006 days) Half-Life from Model Lake : 4.197E+008 hours (1.749E+007 days) Removal In Wastewater Treatment: Total removal: 94.03 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.25 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 0.0121 1.28 1000 Water 1.38 1.44e+003 1000 Soil 30.5 2.88e+003 1000 Sediment 68.1 1.3e+004 0 Persistence Time: 4.76e+003 hr
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