Try beta.chemspider
{2-[(2-Chloro-6-fluorobenzyl)sulfanyl]-4,5-dihydro-1H-imidazol-1-yl}(2,4-dimethoxyphenyl)methanone
COc1ccc(c(c1)OC)C(=O)N2CCN=C2SCc3c(cccc3Cl)F
InChI=1S/C19H18ClFN2O3S/c1-25-12-6-7-13(17(10-12)26-2)18(24)23-9-8-22-19(23)27-11-14-15(20)4-3-5-16(14)21/h3-7,10H,8-9,11H2,1-2H3
LTRXRRKJWKAANF-UHFFFAOYSA-N
CSID:2650292, http://www.chemspider.com/Chemical-Structure.2650292.html (accessed 03:42, Apr 28, 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) = 4.75 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 506.94 (Adapted Stein & Brown method) Melting Pt (deg C): 215.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.69E-010 (Modified Grain method) Subcooled liquid VP: 1.83E-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): 0.2373 log Kow used: 4.75 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.089996 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.08E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.832E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.75 (KowWin est) Log Kaw used: -13.481 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.231 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0344 Biowin2 (Non-Linear Model) : 0.0003 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5116 (recalcitrant) Biowin4 (Primary Survey Model) : 3.4656 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0703 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7571 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): 2.44E-006 Pa (1.83E-008 mm Hg) Log Koa (Koawin est ): 18.231 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.23 Octanol/air (Koa) model: 4.18E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.978 Mackay model : 0.99 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 229.3941 E-12 cm3/molecule-sec Half-Life = 0.047 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.560 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.984 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.686E+004 Log Koc: 4.825 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 = 2.957 (BCF = 905.3) log Kow used: 4.75 (estimated) Volatilization from Water: Henry LC: 8.08E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.465E+012 hours (6.105E+010 days) Half-Life from Model Lake : 1.598E+013 hours (6.66E+011 days) Removal In Wastewater Treatment: Total removal: 68.23 percent Total biodegradation: 0.61 percent Total sludge adsorption: 67.62 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 8.63e-008 1.12 1000 Water 3.28 4.32e+003 1000 Soil 87.7 8.64e+003 1000 Sediment 9.03 3.89e+004 0 Persistence Time: 8.94e+003 hr
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