Try beta.chemspider
2,5-Dimethyl-3-phenylthiophene
s2c(c(c1ccccc1)cc2C)C
InChI=1S/C12H12S/c1-9-8-12(10(2)13-9)11-6-4-3-5-7-11/h3-8H,1-2H3
PRFVRPHTGGFNSR-UHFFFAOYSA-N
CSID:8617901, http://www.chemspider.com/Chemical-Structure.8617901.html (accessed 02:34, Jul 8, 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) = 4.67 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 310.32 (Adapted Stein & Brown method) Melting Pt (deg C): 81.66 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000324 (Modified Grain method) Subcooled liquid VP: 0.00113 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): 5.133 log Kow used: 4.67 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.7053 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.74E-004 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.564E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.67 (KowWin est) Log Kaw used: -1.951 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.621 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8953 Biowin2 (Non-Linear Model) : 0.9640 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6554 (weeks-months) Biowin4 (Primary Survey Model) : 3.4439 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2842 Biowin6 (MITI Non-Linear Model): 0.1715 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2619 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 1.1786 BioHC Half-Life (days) : 15.0874 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.151 Pa (0.00113 mm Hg) Log Koa (Koawin est ): 6.621 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.99E-005 Octanol/air (Koa) model: 1.03E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000719 Mackay model : 0.00159 Octanol/air (Koa) model: 8.2E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 56.6419 E-12 cm3/molecule-sec Half-Life = 0.189 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.266 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00115 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 9074 Log Koc: 3.958 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 = 2.897 (BCF = 789.4) log Kow used: 4.67 (estimated) Volatilization from Water: Henry LC: 0.000274 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.332 hours Half-Life from Model Lake : 162.3 hours (6.763 days) Removal In Wastewater Treatment: Total removal: 66.74 percent Total biodegradation: 0.56 percent Total sludge adsorption: 62.38 percent Total to Air: 3.80 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.266 4.53 1000 Water 9.74 900 1000 Soil 79.3 1.8e+003 1000 Sediment 10.7 8.1e+003 0 Persistence Time: 1.08e+003 hr
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