Try beta.chemspider
2-(1-Pyrrolidinylsulfonyl)-9,10-anthraquinone
c1ccc2c(c1)C(=O)c3ccc(cc3C2=O)S(=O)(=O)N4CCCC4
InChI=1S/C18H15NO4S/c20-17-13-5-1-2-6-14(13)18(21)16-11-12(7-8-15(16)17)24(22,23)19-9-3-4-10-19/h1-2,5-8,11H,3-4,9-10H2
VQCZGRFJYQRACX-UHFFFAOYSA-N
CSID:479108, http://www.chemspider.com/Chemical-Structure.479108.html (accessed 11:09, Apr 30, 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) = 3.37 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 513.23 (Adapted Stein & Brown method) Melting Pt (deg C): 218.78 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.08E-010 (Modified Grain method) Subcooled liquid VP: 1.27E-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): 0.064 log Kow used: 3.37 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.3816 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.33E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.580E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.37 (KowWin est) Log Kaw used: -10.419 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.789 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5987 Biowin2 (Non-Linear Model) : 0.0604 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3998 (weeks-months) Biowin4 (Primary Survey Model) : 3.3108 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0684 Biowin6 (MITI Non-Linear Model): 0.0203 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0958 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): 1.69E-006 Pa (1.27E-008 mm Hg) Log Koa (Koawin est ): 13.789 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.77 Octanol/air (Koa) model: 15.1 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.985 Mackay model : 0.993 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 16.3936 E-12 cm3/molecule-sec Half-Life = 0.652 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 7.829 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 1240 Log Koc: 3.093 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 = 1.054 (BCF = 11.32) log Kow used: 3.37 (estimated) Volatilization from Water: Henry LC: 9.33E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.159E+009 hours (4.831E+007 days) Half-Life from Model Lake : 1.265E+010 hours (5.27E+008 days) Removal In Wastewater Treatment: Total removal: 10.40 percent Total biodegradation: 0.16 percent Total sludge adsorption: 10.23 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 0.000709 15.7 1000 Water 11.8 900 1000 Soil 87.5 1.8e+003 1000 Sediment 0.631 8.1e+003 0 Persistence Time: 1.83e+003 hr
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