Dibenzo[b,d]thiophene
c1ccc2c(c1)c3ccccc3s2
InChI=1S/C12H8S/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11/h1-8H
IYYZUPMFVPLQIF-UHFFFAOYSA-N
CSID:2915, http://www.chemspider.com/Chemical-Structure.2915.html (accessed 13:20, Apr 19, 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) = 4.29 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 317.78 (Adapted Stein & Brown method) Melting Pt (deg C): 93.39 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000165 (Modified Grain method) Subcooled liquid VP: 0.000756 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): 0.883 log Kow used: 4.29 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.4141 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.09E-005 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.530E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.29 (KowWin est) Log Kaw used: -3.351 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.641 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6598 Biowin2 (Non-Linear Model) : 0.5968 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7920 (weeks ) Biowin4 (Primary Survey Model) : 3.5819 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2297 Biowin6 (MITI Non-Linear Model): 0.1379 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0726 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 1.2626 BioHC Half-Life (days) : 18.3073 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.101 Pa (0.000756 mm Hg) Log Koa (Koawin est ): 7.641 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.98E-005 Octanol/air (Koa) model: 1.07E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00107 Mackay model : 0.00238 Octanol/air (Koa) model: 0.000858 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 17.9610 E-12 cm3/molecule-sec Half-Life = 0.596 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 7.146 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00172 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.129E+004 Log Koc: 4.053 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 = 2.604 (BCF = 401.5) log Kow used: 4.29 (estimated) Volatilization from Water: Henry LC: 1.09E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 74.3 hours (3.096 days) Half-Life from Model Lake : 924.3 hours (38.51 days) Removal In Wastewater Treatment: Total removal: 44.97 percent Total biodegradation: 0.43 percent Total sludge adsorption: 44.21 percent Total to Air: 0.33 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.19 14.3 1000 Water 22.3 360 1000 Soil 71.1 720 1000 Sediment 5.37 3.24e+003 0 Persistence Time: 488 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight