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4-[({2-[2-(4-Chlorophenyl)ethyl]-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl}methyl)sulfanyl]aniline
c1cc(ccc1CCC2(OCC(O2)CSc3ccc(cc3)N)Cn4ccnc4)Cl
InChI=1S/C22H24ClN3O2S/c23-18-3-1-17(2-4-18)9-10-22(15-26-12-11-25-16-26)27-13-20(28-22)14-29-21-7-5-19(24)6-8-21/h1-8,11-12,16,20H,9-10,13-15,24H2
VYNIUBZKEWJOJP-UHFFFAOYSA-N
CSID:11654749, http://www.chemspider.com/Chemical-Structure.11654749.html (accessed 16:59, 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) = 5.15 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 591.51 (Adapted Stein & Brown method) Melting Pt (deg C): 255.34 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.78E-013 (Modified Grain method) Subcooled liquid VP: 1.23E-010 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): 0.08009 log Kow used: 5.15 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.15454 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.40E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.670E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.15 (KowWin est) Log Kaw used: -12.857 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.007 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.6973 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6031 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7122 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4329 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.8668 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-008 Pa (1.23E-010 mm Hg) Log Koa (Koawin est ): 18.007 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 183 Octanol/air (Koa) model: 2.49E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 137.1259 E-12 cm3/molecule-sec Half-Life = 0.078 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.936 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7087 Log Koc: 3.850 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 = 3.263 (BCF = 1834) log Kow used: 5.15 (estimated) Volatilization from Water: Henry LC: 3.4E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.571E+011 hours (1.488E+010 days) Half-Life from Model Lake : 3.895E+012 hours (1.623E+011 days) Removal In Wastewater Treatment: Total removal: 81.93 percent Total biodegradation: 0.71 percent Total sludge adsorption: 81.22 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 5.86e-005 1.87 1000 Water 2.64 4.32e+003 1000 Soil 79.6 8.64e+003 1000 Sediment 17.8 3.89e+004 0 Persistence Time: 9.86e+003 hr
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