Try beta.chemspider
N-Cyclohexyl-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1-piperazinecarbothioamide
c1cc2c(cc1S(=O)(=O)N3CCN(CC3)C(=S)NC4CCCCC4)OCCO2
InChI=1S/C19H27N3O4S2/c23-28(24,16-6-7-17-18(14-16)26-13-12-25-17)22-10-8-21(9-11-22)19(27)20-15-4-2-1-3-5-15/h6-7,14-15H,1-5,8-13H2,(H,20,27)
FGWIVGNVSMBGRC-UHFFFAOYSA-N
CSID:4043666, http://www.chemspider.com/Chemical-Structure.4043666.html (accessed 00:30, Jul 9, 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) = 1.13 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 552.79 (Adapted Stein & Brown method) Melting Pt (deg C): 237.26 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.31E-012 (Modified Grain method) Subcooled liquid VP: 1.23E-009 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): 2328 log Kow used: 1.13 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 8650.8 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.09E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.518E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.13 (KowWin est) Log Kaw used: -10.068 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.198 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0604 Biowin2 (Non-Linear Model) : 0.0007 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1872 (months ) Biowin4 (Primary Survey Model) : 3.4197 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1763 Biowin6 (MITI Non-Linear Model): 0.0015 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7476 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): 1.64E-007 Pa (1.23E-009 mm Hg) Log Koa (Koawin est ): 11.198 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 18.3 Octanol/air (Koa) model: 0.0387 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 0.756 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 491.7005 E-12 cm3/molecule-sec Half-Life = 0.022 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 15.662 Min Ozone Reaction: OVERALL Ozone Rate Constant = 5.185000 E-17 cm3/molecule-sec Half-Life = 0.221 Days (at 7E11 mol/cm3) Half-Life = 5.305 Hrs Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 57.08 Log Koc: 1.756 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 = 0.173 (BCF = 1.488) log Kow used: 1.13 (estimated) Volatilization from Water: Henry LC: 2.09E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.779E+008 hours (2.408E+007 days) Half-Life from Model Lake : 6.304E+009 hours (2.627E+008 days) Removal In Wastewater Treatment: Total removal: 1.90 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.81 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 0.013 0.475 1000 Water 44.6 1.44e+003 1000 Soil 55.2 2.88e+003 1000 Sediment 0.0986 1.3e+004 0 Persistence Time: 1.02e+003 hr
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