2,2'-(9,10-Anthracenediyl)dithiophene
c1ccc2c(c1)c(c3ccccc3c2c4cccs4)c5cccs5
InChI=1S/C22H14S2/c1-2-8-16-15(7-1)21(19-11-5-13-23-19)17-9-3-4-10-18(17)22(16)20-12-6-14-24-20/h1-14H
QZKSNIRTMFAUSZ-UHFFFAOYSA-N
CSID:2664285, http://www.chemspider.com/Chemical-Structure.2664285.html (accessed 05:26, Mar 29, 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) = 7.51 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 536.21 (Adapted Stein & Brown method) Melting Pt (deg C): 229.51 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.09E-011 (Modified Grain method) Subcooled liquid VP: 3.29E-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): 0.0002046 log Kow used: 7.51 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00016351 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.94E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.603E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.51 (KowWin est) Log Kaw used: -5.437 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.947 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5845 Biowin2 (Non-Linear Model) : 0.1353 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4423 (weeks-months) Biowin4 (Primary Survey Model) : 3.3536 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1917 Biowin6 (MITI Non-Linear Model): 0.0034 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4999 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 2.7786 BioHC Half-Life (days) : 600.6619 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 4.39E-007 Pa (3.29E-009 mm Hg) Log Koa (Koawin est ): 12.947 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.84 Octanol/air (Koa) model: 2.17 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.996 Mackay model : 0.998 Octanol/air (Koa) model: 0.994 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 82.7550 E-12 cm3/molecule-sec Half-Life = 0.129 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.551 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 9.294E+006 Log Koc: 6.968 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 = 4.107 (BCF = 1.278e+004) log Kow used: 7.51 (estimated) Volatilization from Water: Henry LC: 8.94E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.212E+004 hours (505.1 days) Half-Life from Model Lake : 1.324E+005 hours (5516 days) Removal In Wastewater Treatment: Total removal: 93.98 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.20 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 0.0398 3.1 1000 Water 1.93 900 1000 Soil 30 1.8e+003 1000 Sediment 68 8.1e+003 0 Persistence Time: 3.18e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight