Try beta.chemspider
2-Benzyl-1-[(2,3,4-trichlorophenyl)sulfonyl]-4,5-dihydro-1H-imidazole
c1ccc(cc1)CC2=NCCN2S(=O)(=O)c3ccc(c(c3Cl)Cl)Cl
InChI=1S/C16H13Cl3N2O2S/c17-12-6-7-13(16(19)15(12)18)24(22,23)21-9-8-20-14(21)10-11-4-2-1-3-5-11/h1-7H,8-10H2
QRYZXMGGCIXZKH-UHFFFAOYSA-N
CSID:12246087, http://www.chemspider.com/Chemical-Structure.12246087.html (accessed 16:07, Jul 7, 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) = 5.57 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 495.94 (Adapted Stein & Brown method) Melting Pt (deg C): 210.70 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.7E-010 (Modified Grain method) Subcooled liquid VP: 3.48E-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): 0.05077 log Kow used: 5.57 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0071567 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.58E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.871E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.57 (KowWin est) Log Kaw used: -6.977 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.547 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1908 Biowin2 (Non-Linear Model) : 0.0017 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6344 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7056 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4291 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1824 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): 4.64E-006 Pa (3.48E-008 mm Hg) Log Koa (Koawin est ): 12.547 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.647 Octanol/air (Koa) model: 0.865 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.959 Mackay model : 0.981 Octanol/air (Koa) model: 0.986 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 13.6271 E-12 cm3/molecule-sec Half-Life = 0.785 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 9.419 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.97 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.477E+005 Log Koc: 5.541 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 = 3.590 (BCF = 3886) log Kow used: 5.57 (estimated) Volatilization from Water: Henry LC: 2.58E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.56E+005 hours (1.9E+004 days) Half-Life from Model Lake : 4.974E+006 hours (2.073E+005 days) Removal In Wastewater Treatment: Total removal: 89.10 percent Total biodegradation: 0.75 percent Total sludge adsorption: 88.35 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 0.0343 18.8 1000 Water 2.11 4.32e+003 1000 Soil 64.7 8.64e+003 1000 Sediment 33.1 3.89e+004 0 Persistence Time: 9.53e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight