Try beta.chemspider
1-(1,1-Dioxido-2,3-dihydro-3-thiophenyl)-3-(3-methyl-1,1-dioxidotetrahydro-3-thiophenyl)thiourea
CC1(CCS(=O)(=O)C1)NC(=S)NC2CS(=O)(=O)C=C2
InChI=1S/C10H16N2O4S3/c1-10(3-5-19(15,16)7-10)12-9(17)11-8-2-4-18(13,14)6-8/h2,4,8H,3,5-7H2,1H3,(H2,11,12,17)
CEWWISHOWWBADI-UHFFFAOYSA-N
CSID:3073294, http://www.chemspider.com/Chemical-Structure.3073294.html (accessed 02:25, May 21, 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) = -0.59 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 466.93 (Adapted Stein & Brown method) Melting Pt (deg C): 197.15 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.87E-009 (Modified Grain method) Subcooled liquid VP: 1.86E-007 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): 1.415e+004 log Kow used: -0.59 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.7204e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Sulfones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.09E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.658E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.59 (KowWin est) Log Kaw used: -12.351 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.761 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6193 Biowin2 (Non-Linear Model) : 0.3475 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2159 (months ) Biowin4 (Primary Survey Model) : 3.4317 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0453 Biowin6 (MITI Non-Linear Model): 0.0094 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7332 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): 2.48E-005 Pa (1.86E-007 mm Hg) Log Koa (Koawin est ): 11.761 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.121 Octanol/air (Koa) model: 0.142 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.814 Mackay model : 0.906 Octanol/air (Koa) model: 0.919 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 214.8790 E-12 cm3/molecule-sec Half-Life = 0.050 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.597 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec Half-Life = 1.007 Days (at 7E11 mol/cm3) Half-Life = 24.179 Hrs Fraction sorbed to airborne particulates (phi): 0.86 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 71.64 Log Koc: 1.855 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: -0.59 (estimated) Volatilization from Water: Henry LC: 1.09E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.675E+010 hours (4.031E+009 days) Half-Life from Model Lake : 1.055E+012 hours (4.398E+010 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 9.15e-007 1.14 1000 Water 49.3 1.44e+003 1000 Soil 50.6 2.88e+003 1000 Sediment 0.0961 1.3e+004 0 Persistence Time: 1.17e+003 hr
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