Try beta.chemspider
3,4-Dichlorothiophene
c1c(c(cs1)Cl)Cl
InChI=1S/C4H2Cl2S/c5-3-1-7-2-4(3)6/h1-2H
QVFXSOFIEKYPOE-UHFFFAOYSA-N
CSID:123646, http://www.chemspider.com/Chemical-Structure.123646.html (accessed 23:53, Jul 6, 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) = 3.10 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 184.94 (Adapted Stein & Brown method) Melting Pt (deg C): 17.50 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.759 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 165 log Kow used: 3.10 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 270.67 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.61E-003 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.262E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.10 (KowWin est) Log Kaw used: -1.182 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 4.282 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3099 Biowin2 (Non-Linear Model) : 0.0393 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4478 (weeks-months) Biowin4 (Primary Survey Model) : 3.2963 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2857 Biowin6 (MITI Non-Linear Model): 0.1101 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1593 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): 92 Pa (0.69 mm Hg) Log Koa (Koawin est ): 4.282 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.26E-008 Octanol/air (Koa) model: 4.7E-009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.18E-006 Mackay model : 2.61E-006 Octanol/air (Koa) model: 3.76E-007 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 1.9574 E-12 cm3/molecule-sec Half-Life = 5.464 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 65.574 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1.89E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 240.2 Log Koc: 2.381 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 = 1.689 (BCF = 48.83) log Kow used: 3.10 (estimated) Volatilization from Water: Henry LC: 0.00161 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.712 hours Half-Life from Model Lake : 122.4 hours (5.1 days) Removal In Wastewater Treatment: Total removal: 42.77 percent Total biodegradation: 0.09 percent Total sludge adsorption: 5.16 percent Total to Air: 37.52 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 9.3 131 1000 Water 17.5 900 1000 Soil 72.7 1.8e+003 1000 Sediment 0.5 8.1e+003 0 Persistence Time: 497 hr
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