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2-Allyl-7-methyl-1-benzothiophene
Cc1cccc2cc(CC=C)sc12
InChI=1S/C12H12S/c1-3-5-11-8-10-7-4-6-9(2)12(10)13-11/h3-4,6-8H,1,5H2,2H3
SNELEVVDPVNLFQ-UHFFFAOYSA-N
CSID:10525505, http://www.chemspider.com/Chemical-Structure.10525505.html (accessed 02:12, 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) = 4.93 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 304.19 (Adapted Stein & Brown method) Melting Pt (deg C): 80.79 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000459 (Modified Grain method) Subcooled liquid VP: 0.00156 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): 3.092 log Kow used: 4.93 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.1084 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.57E-004 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.678E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.93 (KowWin est) Log Kaw used: -1.729 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.659 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7672 Biowin2 (Non-Linear Model) : 0.8160 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6334 (weeks-months) Biowin4 (Primary Survey Model) : 3.4390 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1892 Biowin6 (MITI Non-Linear Model): 0.1033 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2598 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 1.5886 BioHC Half-Life (days) : 38.7759 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.208 Pa (0.00156 mm Hg) Log Koa (Koawin est ): 6.659 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.44E-005 Octanol/air (Koa) model: 1.12E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000521 Mackay model : 0.00115 Octanol/air (Koa) model: 8.95E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 120.7473 E-12 cm3/molecule-sec Half-Life = 0.089 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.063 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec Half-Life = 0.955 Days (at 7E11 mol/cm3) Half-Life = 22.920 Hrs Fraction sorbed to airborne particulates (phi): 0.000837 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 9507 Log Koc: 3.978 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 = 3.096 (BCF = 1247) log Kow used: 4.93 (estimated) Volatilization from Water: Henry LC: 0.000457 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.158 hours Half-Life from Model Lake : 149.5 hours (6.23 days) Removal In Wastewater Treatment: Total removal: 77.05 percent Total biodegradation: 0.63 percent Total sludge adsorption: 72.67 percent Total to Air: 3.75 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.115 1.95 1000 Water 8.3 900 1000 Soil 75.3 1.8e+003 1000 Sediment 16.3 8.1e+003 0 Persistence Time: 1.14e+003 hr
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