Try beta.chemspider
5,7-Dihydro[1,3]dioxolo[7,8][2]benzothiepino[4,5-f][1,3]benzodioxole 6,6-dioxide
O=S3(=O)Cc4c(c2c(cc1OCOc1c2)C3)cc5OCOc5c4
InChI=1S/C16H12O6S/c17-23(18)5-9-1-13-15(21-7-19-13)3-11(9)12-4-16-14(20-8-22-16)2-10(12)6-23/h1-4H,5-8H2
HOHRTVJCKMQLSD-UHFFFAOYSA-N
CSID:8768032, http://www.chemspider.com/Chemical-Structure.8768032.html (accessed 02:43, Jul 2, 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) = -2.47 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 457.75 (Adapted Stein & Brown method) Melting Pt (deg C): 192.86 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.45E-009 (Modified Grain method) Subcooled liquid VP: 3.15E-007 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): 9.925e+005 log Kow used: -2.47 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 74349 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.11E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.416E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -2.47 (KowWin est) Log Kaw used: -12.429 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.959 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1575 Biowin2 (Non-Linear Model) : 0.0163 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3267 (weeks-months) Biowin4 (Primary Survey Model) : 3.5001 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0718 Biowin6 (MITI Non-Linear Model): 0.0181 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0412 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): 4.2E-005 Pa (3.15E-007 mm Hg) Log Koa (Koawin est ): 9.959 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0714 Octanol/air (Koa) model: 0.00223 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.721 Mackay model : 0.851 Octanol/air (Koa) model: 0.152 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 18.9460 E-12 cm3/molecule-sec Half-Life = 0.565 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.775 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.786 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 35.21 Log Koc: 1.547 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: -2.47 (estimated) Volatilization from Water: Henry LC: 9.11E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.175E+011 hours (4.896E+009 days) Half-Life from Model Lake : 1.282E+012 hours (5.342E+010 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 5.89e-007 13.6 1000 Water 46.5 900 1000 Soil 53.5 1.8e+003 1000 Sediment 0.0892 8.1e+003 0 Persistence Time: 973 hr
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