Try beta.chemspider
5,10-Dihydroxy-2,3-dihydronaphtho[2,3-b][1,4]dithiine-6,9-dione
C1CSc2c(c3c(c(c2S1)O)C(=O)C=CC3=O)O
InChI=1S/C12H8O4S2/c13-5-1-2-6(14)8-7(5)9(15)11-12(10(8)16)18-4-3-17-11/h1-2,15-16H,3-4H2
PBZWRKMDRMKPBL-UHFFFAOYSA-N
CSID:4443380, http://www.chemspider.com/Chemical-Structure.4443380.html (accessed 10:56, Jul 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) = 3.34 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 469.55 (Adapted Stein & Brown method) Melting Pt (deg C): 198.38 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.69E-011 (Modified Grain method) Subcooled liquid VP: 4.49E-009 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): 84.63 log Kow used: 3.34 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1083.6 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Quinone/Hydroquinone Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.27E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.916E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.34 (KowWin est) Log Kaw used: -12.285 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.625 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8594 Biowin2 (Non-Linear Model) : 0.4849 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6475 (weeks-months) Biowin4 (Primary Survey Model) : 3.4783 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2940 Biowin6 (MITI Non-Linear Model): 0.0837 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1733 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): 5.99E-007 Pa (4.49E-009 mm Hg) Log Koa (Koawin est ): 15.625 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.01 Octanol/air (Koa) model: 1.04E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.995 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 55.3636 E-12 cm3/molecule-sec Half-Life = 0.193 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.318 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec Half-Life = 6.549 Days (at 7E11 mol/cm3) Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 507.7 Log Koc: 2.706 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 = 1.035 (BCF = 10.83) log Kow used: 3.34 (estimated) Volatilization from Water: Henry LC: 1.27E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.718E+010 hours (3.216E+009 days) Half-Life from Model Lake : 8.42E+011 hours (3.508E+010 days) Removal In Wastewater Treatment: Total removal: 9.87 percent Total biodegradation: 0.16 percent Total sludge adsorption: 9.72 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 2.47e-005 4.5 1000 Water 11.9 900 1000 Soil 87.5 1.8e+003 1000 Sediment 0.591 8.1e+003 0 Persistence Time: 1.82e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight