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1-Allyl-3-(4-methoxyphenyl)tetrahydro-1H-thieno[3,4-d]imidazole-2(3H)-thione 5,5-dioxide
COc1ccc(cc1)N2C3CS(=O)(=O)CC3N(C2=S)CC=C
InChI=1S/C15H18N2O3S2/c1-3-8-16-13-9-22(18,19)10-14(13)17(15(16)21)11-4-6-12(20-2)7-5-11/h3-7,13-14H,1,8-10H2,2H3
KPDKWMCLHQGVSX-UHFFFAOYSA-N
CSID:2219518, http://www.chemspider.com/Chemical-Structure.2219518.html (accessed 05:15, Jun 5, 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) = 0.94 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 489.67 (Adapted Stein & Brown method) Melting Pt (deg C): 207.77 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.78E-010 (Modified Grain method) Subcooled liquid VP: 5E-008 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): 1.162e+004 log Kow used: 0.94 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.932 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.46E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.215E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.94 (KowWin est) Log Kaw used: -9.224 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.164 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9285 Biowin2 (Non-Linear Model) : 0.9586 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3389 (weeks-months) Biowin4 (Primary Survey Model) : 3.6420 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1927 Biowin6 (MITI Non-Linear Model): 0.0217 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3708 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): 6.67E-006 Pa (5E-008 mm Hg) Log Koa (Koawin est ): 10.164 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.45 Octanol/air (Koa) model: 0.00358 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.942 Mackay model : 0.973 Octanol/air (Koa) model: 0.223 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 262.4173 E-12 cm3/molecule-sec Half-Life = 0.041 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 29.347 Min 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): 0.958 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 199.6 Log Koc: 2.300 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 = 0.500 (BCF = 3.162) log Kow used: 0.94 (estimated) Volatilization from Water: Henry LC: 1.46E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.377E+007 hours (3.074E+006 days) Half-Life from Model Lake : 8.048E+008 hours (3.353E+007 days) Removal In Wastewater Treatment: Total removal: 1.88 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.79 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 0.00449 0.938 1000 Water 41.7 900 1000 Soil 58.2 1.8e+003 1000 Sediment 0.0871 8.1e+003 0 Persistence Time: 1e+003 hr
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